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
- 32237
- Core Entity Id
- 39022
- Source Entity Count
- 1
- Preferred Name
- (s)-12-hydroxygeranylgeraniol
- Name En
- Pubchem Id
- 6443625
- Smiles Canonical
- CC(=CC(CC(=CCCC(=CCCC(=CCO)C)C)C)O)C
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.4900
- Inchikey
- QYNPSRWEKFVLRS-UYSOGGTPSA-N
- Inchi
- InChI=1S/C20H34O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1
- Isomeric Smiles
- CC(=C[C@H](C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0952
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-12-Hydroxygeranylgeraniol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-12-hydroxygeranylgeraniol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-12-hydroxygeranylgeraniol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
双叉藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUANG CHA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Brown Alga Bifurcaria bifurcata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (E,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (E,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
75225-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
75225-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1682411
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1682411
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elegandiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Elegandiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eleganediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eleganediol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
双叉藻SHUANG CHA ZAOBrown Alga Bifurcaria bifurcata(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (E,E,E)-75225-31-9CHEMBL1682411ElegandiolEleganediol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042684
Tcmid
10145
Pub Chem
6443625
Tcmbank
TCMBANKIN042570
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1
Mol Wt
306.4900000000001
Mol Log P
5.095200000000006
In Ch Ikey
QYNPSRWEKFVLRS-UYSOGGTPSA-N
Tcm Name
双叉藻
Tcm Name2
SHUANG CHA ZAO
Mol2 Path
/TCM_database/2007_3d_all/10146.mol2
Reference
5146
Num Hdonors
2
Tcm Name En
Brown Alga Bifurcaria bifurcata
Drug Likeness
0.552
Num Hacceptors
2
Isomeric Smiles
CC(=C[C@H](C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)O)C
Canonical Smiles
CC(=CC(CC(=CCCC(=CCCC(=CCO)C)C)C)O)C
Herb Alias Names
Elegandiol75225-31-9(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (E,E,E)-EleganediolCHEMBL1682411
Molecular Formula
C20H34O2
Num Rotatable Bonds
10