ITCMDBv1
IngredientID 5298

(3s,3as,8as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one

C15H22O2

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5298
Core Entity Id
9076
Source Entity Count
1
Preferred Name
(3s,3as,8as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one
Name En
Pubchem Id
10263440
Smiles Canonical
CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
Molecular Formula
C15H22O2
Molecular Weight
234.3390
Inchikey
RHBOHEXDGUVIIY-ZLDLUXBVSA-N
Inchi
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15+/m1/s1
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O
Cas Id
127214-97-5
Ob Score
25.0109
Mol Logp
3.0191
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3S,3As,8As)-3-Hydroxy-5-Isopropylidene-3,8-Dimethyl-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,3As,8As)-3-Hydroxy-5-Isopropylidene-3,8-Dimethyl-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,3aS,8aS)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,3aS,8aS)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,3as,8as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,3as,8as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
Epiprocurcumenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiprocurcumenol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-oneEpiprocurcumenol

Cross References

Trusted external identifiers retained for this final record.

Cas
127214-97-5
Herb
HBIN009608
Npass
NPC151330
Tcmsp
MOL000952
Sym Map
SMIT03441
Pub Chem
10263440
Tcmbank
TCMBANKIN006128
Etcm Ingredient
(3S,3aS,8aS)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Itcmdb Generated
ITX-INGREDIENT-3A0167161226

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15+/m1/s1
Mol Wt
234.339
Cas Id
127214-97-5
Mol Log P
3.019100000000002
Version
v1,v2
In Ch Ikey
RHBOHEXDGUVIIY-ZLDLUXBVSA-N
Ob Score
25.01093925.0109391725.011
Suppress
0
Num Hdonors
1
Drug Likeness
0.654
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O
Molecule Weight
234.37
Canonical Smiles
CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
Herb Alias Names
Epiprocurcumenol(3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Molecular Weight
234.160
Molecular Weight
234.33
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.516