IngredientID 7719
6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-ol
C15H24O
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7719
- Core Entity Id
- 11758
- Source Entity Count
- 1
- Preferred Name
- 6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-ol
- Name En
- Pubchem Id
- 44576208
- Smiles Canonical
- CC1CCC(C2=CCC(CC12C)C(=C)C)O
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- NJWPLFBOSCSZFA-UXOAXIEHSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H](C2=CC[C@H](C[C@@]12C)C(=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6960
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphtha- len-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL489541
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL489541
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphtha- len-1-olCHEMBL489541
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012479
Npass
NPC96484
Tcmid
11611
Pub Chem
44576208
Tcmbank
TCMBANKIN000352
Etcm Ingredient
6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-naphtha- len-1-ol
Itcmdb Generated
ITX-INGREDIENT-2AB6908B7B52
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14+,15+/m1/s1
Mol Wt
220.3559999999999
Smiles
CC1CCC(C2=CCC(CC12C)C(=C)C)O
Mol Log P
3.696000000000003
In Ch Ikey
NJWPLFBOSCSZFA-UXOAXIEHSA-N
Num Hdonors
1
Drug Likeness
0.668
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1CC[C@@H](C2=CC[C@H](C[C@@]12C)C(=C)C)O
Canonical Smiles
CC1CCC(C2=CCC(CC12C)C(=C)C)O
Herb Alias Names
CHEMBL489541
Molecular Weight
220.180
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.668