Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39059
- Core Entity Id
- 70238
- Source Entity Count
- 1
- Preferred Name
- 17-hydroxy-ent-kaura-15-en-19-oic acid
- Name En
- Pubchem Id
- 71722009
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- XEQHVCXFKPCQNM-PMHNSBFUSA-N
- Inchi
- InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,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(=C4)CO)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0125
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17- hydroxy-ent- kaura-15-en-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-hydroxy-ent-kaura-15-en-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-hydroxy-ent-kaura-15-en-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
35030-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
35030-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3358080
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3358080
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024271
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024271
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9312
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9312
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3816
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3816
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-17-Hydroxykaur-15-en-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-17-Hydroxykaur-15-en-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17- hydroxy-ent- kaura-15-en-19-oic acid(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid35030-38-7CHEMBL3358080CS-0024271FS-9312HY-N3816ent-17-Hydroxykaur-15-en-19-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002056HBIN002058
Npass
NPC215893
Tcmid
1028437848
Pub Chem
71722009
Tcmbank
TCMBANKIN060127
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1
Mol Wt
318.4570000000001
Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O
Mol Log P
4.012500000000003
In Ch Ikey
XEQHVCXFKPCQNM-PMHNSBFUSA-N
Num Hdonors
2
Drug Likeness
0.756
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O
Herb Alias Names
ent-17-Hydroxykaur-15-en-19-oic acid35030-38-7CHEMBL3358080HY-N3816FS-9312CS-0024271(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
2