General Information of the Compound
Compound ID
CP0069701
Compound Name
(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
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Synonyms
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
(7E,9E,11E,13Z)-retinoic acid
13-RA
13-cis RA
13-cis retinoic acid
13-cis-Retinoic acid
13-cis-Vitamin A acid
3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid
Absorica
Accutane
Accutane (TN)
Amnesteem
Amnesteem (TN)
BML2-E07
CCRIS 4286
CIP-Isotretinoin
Claravi (TN)
Claravis
Clarus (TN)
Decutan (TN)
HSDB 3929
ISOTRETINON
Isotane
Isotane (TN)
Isotretinoin
Isotretinoin (USP)
Isotretinoin Zinc Salt, 13 cis Isomer
Isotretinoin Zinc Salt, 13-cis-Isomer
Isotretinoin [USAN:INN:BAN]
Isotretinoine
Isotretinoine [INN-French]
Isotretinoino
Isotretinoino [INN-Spanish]
Isotretinoinum
Isotretinoinum [INN-Latin]
Isotrex
Izotek (TN)
Neovitamin A acid
Oratane (TN)
R 3255
Ro 4 3780
Ro 4-3780
Ro 43780
Ro-4-3780
Ro-43780
Roaccutan
Roaccutane
Roaccutane (TN)
Roacutan
Sotret
Sotret (TN)
Teriosal
UNII-EH28UP18IF
isotretinoino
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Structure
Formula
C20H28O2
Molecular Weight
300.442
Canonical SMILES
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O
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InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
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InChIKey
SHGAZHPCJJPHSC-XFYACQKRSA-N
CAS
97950-17-9
4759-48-2
Physicochemical Property
logP
5.6026
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5282379
SID: 14751738
ChEMBL ID
CHEMBL547
DrugBank ID
DB00982
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04542, Bile salt export pump
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 37100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 7943.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 4645.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Isotretinoin )
Drug Name Isotretinoin
Company Roche Pharmaceuticals
Indication
Acne vulgaris
Approved
Drug 2 ( Isotretinoin )
Drug Name Isotretinoin
Indication
Coronavirus Disease 2019 (COVID-19)
Phase 3