General Information of the Compound
| Compound ID |
CP0035468
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| Compound Name |
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol
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| Synonyms |
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol
473-98-3
6W70HN7X7O
AI3-62999
BETULIN
Betulin
Betuline
Betulinic alcohol
Betulinol
Betulol
C30H50O2
CHEBI:3086
EINECS 207-475-5
Lup-20(29)-ene-3,28-diol, (3beta)-
Lup-20(29)-ene-3b,28-diol
Lup-20(29)-ene-3beta,28-diol
Lup-20(30)-ene-3beta,28-diol
NSC 4644
Trochol
UNII-6W70HN7X7O
lup-20(29)-ene-3 beta,28-diol
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| Structure |
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| Formula |
C30H50O2
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| Molecular Weight |
442.728
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| Canonical SMILES |
CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
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| InChI |
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
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| InChIKey |
FVWJYYTZTCVBKE-ROUWMTJPSA-N
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| CAS |
18211-63-7
473-98-3
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound