General Information of the Compound
Compound ID
CP0409789
Compound Name
CHEBI:74023
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Synonyms
(25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside
19057-60-4
3-O-(Rhaalpha1-4(Rhaalpha1-2)Glcbeta)-(25R)-spirost-5-en-3beta-ol
3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin
3-O-[alpha-L-Rhap-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Glcp]-diosgenin
3B95U4OLWV
AC1L3OGN
CCRIS 4123
CHEBI:74023
Collettiside III
Dioscin
Dioscin (Collettiside III)
Dioscin(Collettiside III)
Dioscine
GTPL840
UNII-3B95U4OLWV
dioscin
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Structure
Formula
C45H72O16
Molecular Weight
869.055
Canonical SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
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InChI
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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InChIKey
VNONINPVFQTJOC-ZGXDEBHDSA-N
CAS
19057-60-4
Physicochemical Property
logP
1.2417
Rotatable Bonds
7
Heavy Atom Count
61
Polar Areas
235.68
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
16
Complexity
61

"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: 119245
SID: 15933642
ChEMBL ID
CHEMBL507001
Clinical Information about the Compound
Drug 1 ( dioscin )
Drug Name dioscin
Indication
Hepatic fibrosis
Preclinical
Target(s)
C-X-C chemokine receptor type 3 (CXCR3)
 Target Info 
Antagonist