ITCMDBv1
IngredientID 38680

15alpha-hydroxy-ent-kaur-16-en-19-oic acid

C20H30O3

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Herb: 2Ingredient: 1Target: 10Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38680
Core Entity Id
66948
Source Entity Count
1
Preferred Name
15alpha-hydroxy-ent-kaur-16-en-19-oic acid
Name En
Pubchem Id
159930
Smiles Canonical
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
Molecular Formula
C20H30O3
Molecular Weight
318.4570
Inchikey
GVGJRXSJJHLPGZ-DZAVYMGKSA-N
Inchi
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O
Cas Id
22338-69-8
Ob Score
58.7270
Mol Logp
4.0109
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
15Alpha-Hydroxy-Ent-Kaur-16-En-19-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
15-hydroxy-16-kauren-19-oic acid; (ent-15beta)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-hydroxy-16-kauren-19-oic acid; (ent-15beta)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15Alpha-Hydroxy-Ent-Kaur-16-En-19-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
15alpha-Hydroxy-ent-kaur-16-en-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15alpha-Hydroxy-ent-kaur-16-en-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15alpha-hydroxy-ent-kaur-16-en-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15alpha-hydroxy-ent-kaur-16-en-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
15alpha-Hydroxy-kaurenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
15alpha-Hydroxy-kaurenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
22338-69-8
Role
alias
Source
HERB_v2
Preferred
No
Name
22338-69-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1516
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1516
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1516
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141145
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81408
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL591464
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL591464
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grandifloric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Grandifloric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 332872
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 332872
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 332872
Role
alias
Source
itcmdb_public
Preferred
No
Name
grandifloric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6619-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 102004622
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetylxylopic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gradifloric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Grandiflorolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grandiflorolic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

15-hydroxy-16-kauren-19-oic acid; (ent-15beta)-form(1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid15alpha-Hydroxy-kaurenoic acid22338-69-8CCRIS 1516CHEBI:141145CHEBI:81408CHEMBL591464Grandifloric acidNSC 33287215-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid6619-95-0CID 102004622Deacetylxylopic acidGradifloric acidGrandiflorolateGrandiflorolic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
22338-69-8
Herb
HBIN001610HBIN001682HBIN028379
Npass
NPC170985
Tcmid
3784233023
Tcmsp
MOL004177
Sym Map
SMIT06141
Tcm Id
9297
Pub Chem
159930139031795433554
Tcmbank
TCMBANKIN015221TCMBANKIN060126
Etcm Ingredient
15alpha-Hydroxy-ent-kaur-16-en-19-oic acidGrandifloric acid
Itcmdb Generated
ITX-INGREDIENT-F49C0B296903ITX-INGREDIENT-46E04E7AB06A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1
Mol Wt
318.4570000000001
Cas Id
22338-69-8
Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
Mol Log P
4.010900000000002
Version
v1,v2
In Ch Ikey
GVGJRXSJJHLPGZ-DZAVYMGKSA-N
Ob Score
58.72758.72729558.72729533
Suppress
0
Num Hdonors
2
Drug Likeness
0.718
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O
Molecule Weight
318.5
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
Herb Alias Names
Grandifloric acid22338-69-8(1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acidCCRIS 1516NSC 33287215alpha-Hydroxy-kaurenoic acidCHEMBL591464CHEBI:81408CHEBI:141145
Molecular Weight
318.220
Molecular Weight
318.45
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.718