IngredientID 6345
(4r,4as,6s,8r)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
C15H22O2
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6345
- Core Entity Id
- 10231
- Source Entity Count
- 1
- Preferred Name
- (4r,4as,6s,8r)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
- Name En
- Pubchem Id
- 11128252
- Smiles Canonical
- CC1CC(=O)C=C2C1(CC(CC2O)C(=C)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- AHROGQKIGMNGTG-FKGLVLAHSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C[C@H]2O)C(=C)C)C
- Cas Id
- 226546-99-2
- Ob Score
- 26.0898
- Mol Logp
- 2.8750
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R,4As,6S,8R)-8-Hydroxy-6-Isopropenyl-4,4A-Dimethyl-3,4,5,6,7,8-Hexahydronaphthalen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R,4aS,6S,8R)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4aS,6S,8R)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4r,4as,6s,8r)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r,4as,6s,8r)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
226546-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
226546-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1766881
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1766881
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10606
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10606
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyphyllol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyphyllol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxyphyllol b
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one226546-99-2CHEMBL1766881FS-10606Oxyphyllol B
Cross References
Trusted external identifiers retained for this final record.
Cas
226546-99-2
Herb
HBIN010849HBIN038508
Npass
NPC308038
Tcmid
16456
Tcmsp
MOL009352
Sym Map
SMIT10495
Pub Chem
11128252
Tcmbank
TCMBANKIN009272TCMBANKIN047882
Etcm Ingredient
(4R,4aS,6S,8R)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Itcmdb Generated
ITX-INGREDIENT-882515E7687D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1
Mol Wt
234.339
Cas Id
226546-99-2
Smiles
CC1CC(=O)C=C2C1(CC(CC2O)C(=C)C)C
Mol Log P
2.875000000000001
Version
v1,v2
In Ch Ikey
AHROGQKIGMNGTG-FKGLVLAHSA-N
Ob Score
26.0897549526.08975526.09
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16467.mol2
Reference
4655
Num Hdonors
1
Drug Likeness
0.708
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C[C@H]2O)C(=C)C)C
Molecule Weight
234.37
Canonical Smiles
CC1CC(=O)C=C2C1(CC(CC2O)C(=C)C)C
Herb Alias Names
Oxyphyllol B226546-99-2CHEMBL1766881FS-10606
Molecular Weight
234.160
Molecular Weight
234.33
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.113
Quantitative Estimate Of Drug Likeness（Qed）
0.653