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
- 37813
- Core Entity Id
- 59324
- Source Entity Count
- 1
- Preferred Name
- 12,13-dehydrogeranylgeraniol
- Name En
- Pubchem Id
- 10469408
- Smiles Canonical
- CC(=CC=CC(=CCCC(=CCCC(=CCO)C)C)C)C
- Molecular Formula
- C20H32O
- Molecular Weight
- 288.4750
- Inchikey
- OTYIYOOKHMFXBC-UBZGHHIISA-N
- Inchi
- InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h6,9-11,13,15,21H,7-8,12,14,16H2,1-5H3/b10-6+,18-11+,19-13+,20-15+
- Isomeric Smiles
- CC(=C/C=C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9004
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12,13-Dehydrogeranylgeraniol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12,13-Dehydrogeranylgeraniol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12,13-dehydrogeranylgeraniol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12,13-dehydrogeranylgeraniol
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
CHEMBL459827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459827
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
双叉藻SHUANG CHA ZAOBrown Alga Bifurcaria bifurcataCHEMBL459827
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000530
Npass
NPC138935
Tcmid
4919
Pub Chem
10469408
Tcmbank
TCMBANKIN044766
Etcm Ingredient
12,13-Dehydrogeranylgeraniol
Itcmdb Generated
ITX-INGREDIENT-A5DC251DF367
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h6,9-11,13,15,21H,7-8,12,14,16H2,1-5H3/b10-6+,18-11+,19-13+,20-15+
Mol Wt
288.475
Mol Log P
5.900400000000007
In Ch Ikey
OTYIYOOKHMFXBC-UBZGHHIISA-N
Tcm Name
双叉藻
Tcm Name2
SHUANG CHA ZAO
Mol2 Path
/TCM_database/2007_3d_all/04920.mol2
Reference
3060, 5146
Num Hdonors
1
Tcm Name En
Brown Alga Bifurcaria bifurcata
Drug Likeness
0.413
Num Hacceptors
1
Isomeric Smiles
CC(=C/C=C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C
Canonical Smiles
CC(=CC=CC(=CCCC(=CCCC(=CCO)C)C)C)C
Herb Alias Names
CHEMBL459827
Molecular Weight
288.250
Molecular Weight
288.5 g/mol
Molecular Formula
C20H32O
Molecular Formula
C20H32O
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.413