Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32236
- Core Entity Id
- 39021
- Source Entity Count
- 1
- Preferred Name
- (s)-12-hydroxygeranylgeranicacid methyl ester
- Name En
- Pubchem Id
- 12018262
- Smiles Canonical
- CC(=CCC(C(=CCCC(=CCCC(=CC(=O)OC)C)C)C)O)C
- Molecular Formula
- C21H34O3
- Molecular Weight
- 334.5000
- Inchikey
- HCXCHLMRBYGRPU-HMONXFHISA-N
- Inchi
- InChI=1S/C21H34O3/c1-16(2)13-14-20(22)19(5)12-8-10-17(3)9-7-11-18(4)15-21(23)24-6/h9,12-13,15,20,22H,7-8,10-11,14H2,1-6H3/b17-9+,18-15+,19-12+/t20-/m0/s1
- Isomeric Smiles
- CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)/C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2759
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(s)-12-hydroxygeranylgeranicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-12-hydroxygeranylgeranicacid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-12-hydroxygeranylgeranicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042683
Tcmid
10144
Pub Chem
12018262
Tcmbank
TCMBANKIN011389
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O3/c1-16(2)13-14-20(22)19(5)12-8-10-17(3)9-7-11-18(4)15-21(23)24-6/h9,12-13,15,20,22H,7-8,10-11,14H2,1-6H3/b17-9+,18-15+,19-12+/t20-/m0/s1
Mol Wt
334.5000000000001
Smiles
CC(=CCC(C(=CCCC(=CCCC(=CC(=O)OC)C)C)C)O)C
Mol Log P
5.275900000000006
In Ch Ikey
HCXCHLMRBYGRPU-HMONXFHISA-N
Num Hdonors
1
Drug Likeness
0.336
Num Hacceptors
3
Isomeric Smiles
CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)/C)O)C
Canonical Smiles
CC(=CCC(C(=CCCC(=CCCC(=CC(=O)OC)C)C)C)O)C
Molecular Formula
C21H34O3
Molecular Formula
C21H34O3
Num Rotatable Bonds
10