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
- 2957
- Core Entity Id
- 6475
- Source Entity Count
- 1
- Preferred Name
- 3,11-eudesmadien-2-one
- Name En
- Pubchem Id
- 565648
- Smiles Canonical
- CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- IVZATFCVCDHOLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3
- Isomeric Smiles
- CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,11-Eudesmadien-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,11-Eudesmadien-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,11-eudesmadien-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,11-eudesmadien-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,11-eudesmadien-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5beta,7beta,10beta)-3,11-Eudesmadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5beta,7beta,10beta)-3,11-Eudesmadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
IVZATFCVCDHOLU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IVZATFCVCDHOLU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21112084
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21112084
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5beta,7beta,10beta)-3,11-Eudesmadien-2-one4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #IVZATFCVCDHOLU-UHFFFAOYSA-NSCHEMBL21112084[4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006913
Npass
NPC221175
Tcmid
40831
Sym Map
SMIT20939
Pub Chem
565648
Tcmbank
TCMBANKIN009336
Itcmdb Generated
ITX-INGREDIENT-0B45230AF8C1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3
Mol Wt
218.3399999999999
Smiles
CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
Mol Log P
3.904200000000003
Version
v2
In Ch Ikey
IVZATFCVCDHOLU-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.61
Num Hacceptors
1
Isomeric Smiles
CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
Canonical Smiles
CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
Herb Alias Names
(5beta,7beta,10beta)-3,11-Eudesmadien-2-oneSCHEMBL21112084IVZATFCVCDHOLU-UHFFFAOYSA-N6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #[4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone
Molecular Weight
218.33 g/mol
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
1