ITCMDBv1
IngredientID 5828

(4ar,5s,8r,8ar)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C15H24O2

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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5828
Core Entity Id
9665
Source Entity Count
1
Preferred Name
(4ar,5s,8r,8ar)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Name En
Pubchem Id
15275959
Smiles Canonical
CC1=CC2C(CCC(C2CC1=O)(C)O)C(C)C
Molecular Formula
C15H24O2
Molecular Weight
236.3550
Inchikey
XZKNRQNOZWYUMT-RMRHIDDWSA-N
Inchi
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13+,15+/m0/s1
Isomeric Smiles
CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1=O)(C)O)C(C)C
Cas Id
53402-16-7
Ob Score
16.3550
Mol Logp
2.9549
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7600
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(4Ar,5S,8R,8Ar)-8-Hydroxy-5-Isopropyl-3,8-Dimethyl-1,4A,5,6,7,8A-Hexahydronaphthalen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4Ar,5S,8R,8Ar)-8-Hydroxy-5-Isopropyl-3,8-Dimethyl-1,4A,5,6,7,8A-Hexahydronaphthalen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aR,5S,8R,8aR)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,5S,8R,8aR)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4ar,5s,8r,8ar)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4ar,5s,8r,8ar)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL509233
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509233
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6364466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6364466
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-oneCHEMBL509233SCHEMBL6364466

Cross References

Trusted external identifiers retained for this final record.

Cas
53402-16-7
Herb
HBIN010229
Npass
NPC186554
Tcmsp
MOL001249
Sym Map
SMIT03697
Pub Chem
15275959
Tcmbank
TCMBANKIN024132
Etcm Ingredient
(4aR,5S,8R,8aR)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Itcmdb Generated
ITX-INGREDIENT-6FF73D8F68AB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13+,15+/m0/s1
Mol Wt
236.355
Cas Id
53402-16-7
Mol Log P
2.954900000000001
Version
v1,v2
In Ch Ikey
XZKNRQNOZWYUMT-RMRHIDDWSA-N
Ob Score
16.35497916.3549793516.355
Suppress
0
Num Hdonors
1
Drug Likeness
0.76
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1=O)(C)O)C(C)C
Molecule Weight
236.39
Canonical Smiles
CC1=CC2C(CCC(C2CC1=O)(C)O)C(C)C
Herb Alias Names
CHEMBL509233SCHEMBL6364466
Molecular Weight
236.180
Molecular Weight
236.35
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.336
Quantitative Estimate Of Drug Likeness（Qed）
0.760