ITCMDBv1
IngredientID 40166

(20s,22s,23 e)-22-o-acetyl-25-hydroxylanosta-8,23(e)-dien-3-one

C32H50O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40166
Core Entity Id
80843
Source Entity Count
1
Preferred Name
(20s,22s,23 e)-22-o-acetyl-25-hydroxylanosta-8,23(e)-dien-3-one
Name En
Pubchem Id
139584862
Smiles Canonical
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(C=CC(C)(C)O)OC(=O)C
Molecular Formula
C32H50O4
Molecular Weight
498.7480
Inchikey
HIOCTGSCXFLFKE-OPZSKAJMSA-N
Inchi
InChI=1S/C32H50O4/c1-20(25(36-21(2)33)14-16-28(3,4)35)22-12-18-32(9)24-10-11-26-29(5,6)27(34)15-17-30(26,7)23(24)13-19-31(22,32)8/h14,16,20,22,25-26,35H,10-13,15,17-19H2,1-9H3/b16-14+/t20-,22+,25+,26-,30+,31+,32-/m0/s1
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H](/C=C/C(C)(C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp
7.1997
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.3210
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(20s,22s,23 e)-22-o-acetyl-25-hydroxylanosta-8,23(e)-dien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20s,22s,23 e)-22-o-acetyl-25-hydroxylanosta-8,23(e)-dien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(20s,22s,23 e)-22-o-acetyl-25-hydroxylanosta-8,23(e)-dien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((E,2S,3R)-6-hydroxy-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-4-en-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20S,22S,23E)-22O-acetyl-25-hydroxylanosta-8,23(E)-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20S,22S,23E)-22O-acetyl-25-hydroxylanosta-8,23(E)-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4E)-6-Hydroxy-6-methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)hept-4-en-3-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4E)-6-Hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-4-en-3-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:203350
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203350
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E,2S,3R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((E,2S,3R)-6-hydroxy-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-4-en-3-yl) acetate(20S,22S,23E)-22O-acetyl-25-hydroxylanosta-8,23(E)-dien-3-one(2S,3R,4E)-6-Hydroxy-6-methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)hept-4-en-3-yl acetic acid(2S,3R,4E)-6-Hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-4-en-3-yl acetic acidCHEBI:203350[(E,2S,3R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003480
Tcmid
422
Pub Chem
139584862
Tcmbank
TCMBANKIN022820

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H50O4/c1-20(25(36-21(2)33)14-16-28(3,4)35)22-12-18-32(9)24-10-11-26-29(5,6)27(34)15-17-30(26,7)23(24)13-19-31(22,32)8/h14,16,20,22,25-26,35H,10-13,15,17-19H2,1-9H3/b16-14+/t20-,22+,25+,26-,30+,31+,32-/m0/s1
Mol Wt
498.7480000000003
Smiles
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(C=CC(C)(C)O)OC(=O)C
Mol Log P
7.199700000000009
In Ch Ikey
HIOCTGSCXFLFKE-OPZSKAJMSA-N
Num Hdonors
1
Drug Likeness
0.321
Num Hacceptors
4
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H](/C=C/C(C)(C)O)OC(=O)C
Canonical Smiles
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(C=CC(C)(C)O)OC(=O)C
Herb Alias Names
(20S,22S,23E)-22O-acetyl-25-hydroxylanosta-8,23(E)-dien-3-one[(E,2S,3R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] acetate((E,2S,3R)-6-hydroxy-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-4-en-3-yl) acetate(2S,3R,4E)-6-Hydroxy-6-methyl-2-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)hept-4-en-3-yl acetic acid(2S,3R,4E)-6-Hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-4-en-3-yl acetic acidCHEBI:203350
Molecular Weight
498.7 g/mol
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Num Rotatable Bonds
5