Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9254
- Core Entity Id
- 13453
- Source Entity Count
- 1
- Preferred Name
- Abieta-8,11,13-trien-7-one
- Name En
- Pubchem Id
- 11335109
- Smiles Canonical
- CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C)C
- Molecular Formula
- C20H28O
- Molecular Weight
- 284.4430
- Inchikey
- ISHVJVXYPLFKAL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3
- Isomeric Smiles
- CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4804
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abieta-8,11,13-trien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abieta-8,11,13-trien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abieta-8,11,13-trien-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
abieta-8,11,13-trien-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
26920-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
26920-03-6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one26920-03-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014217
Tcmid
9
Pub Chem
11335109
Tcmbank
TCMBANKIN047496
Etcm Ingredient
Abieta-8,11,13-trien-7-one
Itcmdb Generated
ITX-INGREDIENT-AB3245103457
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3
Mol Wt
284.4429999999999
Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C)C
Mol Log P
5.480400000000006
In Ch Ikey
ISHVJVXYPLFKAL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00009.mol2
Reference
4980
Num Hdonors
0
Drug Likeness
0.667
Num Hacceptors
1
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C)C
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C)C
Herb Alias Names
1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one26920-03-6
Molecular Weight
284.210
Molecular Weight
284.4 g/mol
Molecular Formula
C20H28O
Molecular Formula
C20H28O
Molecular Formula
C20H28O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.809
Quantitative Estimate Of Drug Likeness（Qed）
0.667