ITCMDBv1
IngredientID 5151

3-oxotirucalla-7,24-dien-21-oic acid

C30H46O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5151
Core Entity Id
8914
Source Entity Count
1
Preferred Name
3-oxotirucalla-7,24-dien-21-oic acid
Name En
Pubchem Id
158100
Smiles Canonical
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Molecular Formula
C30H46O3
Molecular Weight
454.6950
Inchikey
PYHNHGARAGBCRY-ZYHXIRFQSA-N
Inchi
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
Isomeric Smiles
CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Cas Id
Ob Score
Mol Logp
7.6079
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-Oxotirucalla-7,24-dien-21-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxotirucalla-7,24-dien-21-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxotirucalla-7,24-dien-21-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-oxotirucalla-7,24-dien-21-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxotirucalla-7,24-dien-21-Oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxotirucalla-7,24-dien-21-Oate
Role
alias
Source
HERB_v2
Preferred
No
Name
82464-35-5
Role
alias
Source
HERB_v2
Preferred
No
Name
82464-35-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50478900
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50478900
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481824
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481824
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101002701
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101002701
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1865
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1865
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanosta-7,24-dien-21-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-7,24-dien-21-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid3-Oxotirucalla-7,24-dien-21-Oate82464-35-5BDBM50478900CHEMBL481824DTXSID101002701HY-N1865Lanosta-7,24-dien-21-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009440
Npass
NPC147066
Tcmid
34707
Pub Chem
158100
Tcmbank
TCMBANKIN011596
Etcm Ingredient
3-Oxotirucalla-7,24-dien-21-oic acid
Itcmdb Generated
ITX-INGREDIENT-ABCEDD8C7300

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
Mol Wt
454.6950000000003
Smiles
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Mol Log P
7.607900000000009
In Ch Ikey
PYHNHGARAGBCRY-ZYHXIRFQSA-N
Num Hdonors
1
Drug Likeness
0.435
Num Hacceptors
2
Isomeric Smiles
CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Herb Alias Names
82464-35-5(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acidLanosta-7,24-dien-21-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S)-CHEMBL481824(2S)-6-methyl-2-((5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoic acidDTXSID101002701HY-N1865BDBM504789003-Oxotirucalla-7,24-dien-21-Oate
Molecular Weight
454.340
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.789
Quantitative Estimate Of Drug Likeness（Qed）
0.435