Relationship Network
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Herb: 1Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5843
- Core Entity Id
- 9681
- Source Entity Count
- 1
- Preferred Name
- 1,4,11-eudesmatrien-3-one
- Name En
- Pubchem Id
- 10976879
- Smiles Canonical
- CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- YFZICPBAKZACEG-DOMZBBRYSA-N
- Inchi
- InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3
- Isomeric Smiles
- CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C
- Cas Id
- 17081-85-5
- Ob Score
- 35.4640
- Mol Logp
- 3.8243
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4As,7R)-7-Isopropenyl-1,4A-Dimethyl-5,6,7,8-Tetrahydronaphthalen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4As,7R)-7-Isopropenyl-1,4A-Dimethyl-5,6,7,8-Tetrahydronaphthalen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aS,7R)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,7R)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4as,7r)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4as,7r)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,11-eudesmatrien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,11-eudesmatrien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,11-eudesmatrien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Eudesma-1,4,11-trien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Eudesma-1,4,11-trien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,7R)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,7R)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS-cis)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS-cis)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dehydro-a-cyperone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dehydro-a-cyperone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dehydro-alpha-cyperone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dehydro-alpha-cyperone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,11-Selinatrien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,11-Selinatrien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
17081-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
17081-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740375
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740375
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191680
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191680
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001131195
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001131195
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4As,7R)-7-Isopropenyl-1,4A-Dimethyl-5,6,7,8-Tetrahydronaphthalen-2-One(+)-Eudesma-1,4,11-trien-3-one(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one(4aS,7R)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone(4aS-cis)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone1,2-Dehydro-a-cyperone1,2-dehydro-alpha-cyperone1,4,11-Selinatrien-3-one1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one17081-85-5AKOS040740375CHEBI:191680DTXSID001131195
Cross References
Trusted external identifiers retained for this final record.
Cas
17081-85-5
Herb
HBIN001315HBIN010246
Tcmsp
MOL009606
Sym Map
SMIT10715
Tcm Id
9537
Pub Chem
1097687913192441
Tcmbank
TCMBANKIN005367TCMBANKIN036115
Etcm Ingredient
(4aS,7R)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
Itcmdb Generated
ITX-INGREDIENT-A4A67043EB81
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3/t12-,15+/m1/s1
Mol Wt
216.324
Cas Id
17081-85-5
Mol Log P
3.824300000000003
Version
v1,v2
In Ch Ikey
YFZICPBAKZACEG-DOMZBBRYSA-NYFZICPBAKZACEG-UHFFFAOYSA-N
Ob Score
35.46435.46418635.46418632
Suppress
0
Num Hdonors
0
Drug Likeness
0.609
Num Hacceptors
1
Isomeric Smiles
CC1=C2CC(CCC2(C=CC1=O)C)C(=C)CCC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C
Molecule Weight
216.35
Canonical Smiles
CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C
Herb Alias Names
1,2-dehydro-alpha-cyperone1,2-Dehydro-a-cyperone1,4,11-Selinatrien-3-oneCHEBI:191680(+)-Eudesma-1,4,11-trien-3-one1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one(4aS-cis)-5,6,7,8-Tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4aH)-naphthalenone
Molecular Weight
216.150
Molecular Weight
216.32
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.867
Quantitative Estimate Of Drug Likeness（Qed）
0.611