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
- 14718
- Core Entity Id
- 19522
- Source Entity Count
- 1
- Preferred Name
- Cis-(s)-12-hydroxygeranylgeranial
- Name En
- Pubchem Id
- 21776109
- Smiles Canonical
- CC(=CCC(C(=CCCC(=CCCC(=CC=O)C)C)C)O)C
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- UXONXAKNRFMJGZ-VIDKXYHOSA-N
- Inchi
- InChI=1S/C20H32O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14-15,20,22H,6-7,9-10,13H2,1-5H3/b17-8+,18-14-,19-11+/t20-/m0/s1
- Isomeric Smiles
- CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3018
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-(s)-12-hydroxygeranylgeranial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-(s)-12-hydroxygeranylgeranial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-(S)-12-Hydroxygeranylgeranial
Role
preferred
Source
TCMBank
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
cis-(s)-12-hydroxygeranylgeranial
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
双叉藻SHUANG CHA ZAOBrown Alga Bifurcaria bifurcata
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020923
Tcmid
10141
Pub Chem
21776109
Tcmbank
TCMBANKIN007951TCMBANKIN058751
Itcmdb Generated
ITX-INGREDIENT-4A90D365A0CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14-15,20,22H,6-7,9-10,13H2,1-5H3/b17-8+,18-14-,19-11+/t20-/m0/s1
Mol Wt
304.474
Smiles
CC(=CCC(C(=CCCC(=CCCC(=CC=O)C)C)C)O)C
Mol Log P
5.301800000000006
In Ch Ikey
UXONXAKNRFMJGZ-VIDKXYHOSA-N
Tcm Name
双叉藻
Tcm Name2
SHUANG CHA ZAO
Mol2 Path
/TCM_database/2007_3d_all/10142.mol2
Reference
5146
Num Hdonors
1
Tcm Name En
Brown Alga Bifurcaria bifurcata
Drug Likeness
0.338
Num Hacceptors
2
Isomeric Smiles
CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)O)C
Canonical Smiles
CC(=CCC(C(=CCCC(=CCCC(=CC=O)C)C)C)O)C
Molecular Formula
C20H32O2;C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
10