ITCMDBv1
IngredientID 39126

18-hydroxy-kauran16-en-19-oicacid

C27H44O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 4Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39126
Core Entity Id
70929
Source Entity Count
1
Preferred Name
18-hydroxy-kauran16-en-19-oicacid
Name En
Pubchem Id
165511
Smiles Canonical
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Molecular Formula
C27H44O3
Molecular Weight
416.6460
Inchikey
WVXOMPRLWLXFAP-AMQKJUDNSA-N
Inchi
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
Isomeric Smiles
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id
Ob Score
Mol Logp
6.4534
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.4890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
18-Hydroxy-kauran-16-en-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-hydroxy-kauran16-en-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-hydroxy-kauran16-en-19-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18-hydroxy-kauran16-en-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-HCOA
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HCOA
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-cholesten-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-5-cholesten-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-cholestenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-5-cholestenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-5-cholesten-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxy-5-cholesten-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-5-cholestenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxy-5-cholestenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-5-cholestenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxy-5-cholestenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxycholest-5-en-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxycholest-5-en-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6561-58-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6561-58-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholesterol-26-carboxylic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesterol-26-carboxylic Acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

18-Hydroxy-kauran-16-en-19-oic acid(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid3-HCOA3-Hydroxy-5-cholesten-26-oic acid3-Hydroxy-5-cholestenoic acid3beta-Hydroxy-5-cholesten-26-oic acid3beta-Hydroxy-5-cholestenoate3beta-Hydroxy-5-cholestenoic acid3beta-Hydroxycholest-5-en-26-oic acid6561-58-6Cholesterol-26-carboxylic Acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002136
Npass
NPC40263
Tcmid
37462
Pub Chem
165511
Tcmbank
TCMBANKIN018011
Etcm Ingredient
18-Hydroxy-kauran-16-en-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-34008DCC44A6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
Mol Wt
416.6460000000002
Smiles
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Mol Log P
6.453400000000008
In Ch Ikey
WVXOMPRLWLXFAP-AMQKJUDNSA-N
Num Hdonors
2
Drug Likeness
0.489
Num Hacceptors
2
Isomeric Smiles
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Canonical Smiles
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
6561-58-63-Hydroxy-5-cholestenoic acid3beta-Hydroxy-5-cholestenoic acid3-HCOA3-Hydroxy-5-cholesten-26-oic acid(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid3beta-Hydroxycholest-5-en-26-oic acid3beta-Hydroxy-5-cholestenoate3beta-Hydroxy-5-cholesten-26-oic acidCholesterol-26-carboxylic Acid
Molecular Weight
318.220
Molecular Formula
C20H30O3
Molecular Formula
C27H44O3
Molecular Formula
C27H44O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.276
Quantitative Estimate Of Drug Likeness（Qed）
0.756