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
- 3670
- Core Entity Id
- 7265
- Source Entity Count
- 1
- Preferred Name
- 3,7,11-trimethyldodeca-1,7,10-trien-3-ol-9-one
- Name En
- Pubchem Id
- 5322107
- Smiles Canonical
- CC(=CC(=O)C=C(C)CCCC(C)(C=C)O)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- OTRVEZNVCKAIQL-ACCUITESSA-N
- Inchi
- InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10-11,17H,1,7-9H2,2-5H3/b13-11+
- Isomeric Smiles
- CC(=CC(=O)/C=C(\C)/CCCC(C)(C=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5753
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7,11-Trimethyldodeca-1,7,10-Trien-3-Ol-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,7,11-Trimethyldodeca-1,7,10-trien-3-ol-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7,11-trimethyldodeca-1,7,10-trien-3-ol-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7,11-trimethyldodeca-1,7,10-trien-3-ol-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7,11-trimethyldodeca-1,7,10-trien-3-ol-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007757
Npass
NPC160975
Tcmid
21938
Sym Map
SMIT21046
Pub Chem
5322107
Tcmbank
TCMBANKIN009144
Etcm Ingredient
3,7,11-Trimethyldodeca-1,7,10-trien-3-ol-9-one
Itcmdb Generated
ITX-INGREDIENT-1B70D6648B59ITX-INGREDIENT-C033623C1628
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10-11,17H,1,7-9H2,2-5H3/b13-11+
Mol Wt
236.355
Smiles
CC(=CC(=O)C=C(C)CCCC(C)(C=C)O)C
Mol Log P
3.575300000000002
Version
v2
In Ch Ikey
OTRVEZNVCKAIQL-ACCUITESSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.542
Num Hacceptors
2
Isomeric Smiles
CC(=CC(=O)/C=C(\C)/CCCC(C)(C=C)O)C
Canonical Smiles
CC(=CC(=O)C=C(C)CCCC(C)(C=C)O)C
Molecular Weight
236.180
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.206
Quantitative Estimate Of Drug Likeness（Qed）
0.542