ITCMDBv1
IngredientID 10131

Allohimachalol

C15H26O

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10131
Core Entity Id
14425
Source Entity Count
1
Preferred Name
Allohimachalol
Name En
Pubchem Id
10585158
Smiles Canonical
CC1=CC2C(CCCC2(C(CC1)O)C)(C)C
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
ZLJPQFLGGAYZAN-UMVBOHGHSA-N
Inchi
InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,15-/m1/s1
Isomeric Smiles
CC1=C[C@H]2[C@@](CCCC2(C)C)([C@@H](CC1)O)C
Cas Id
Ob Score
Mol Logp
3.9200
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.6160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Allohimachalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allohimachalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allohimachalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
allohimachalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-6.alpha.-Hydroxyallohimachal-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Allohimachalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Allohimachalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo[7]annulen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo[7]annulen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo(7)annulen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR,5R,9aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR,5R,9aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, [4aR-(4a.alpha.,5.alpha.,9a.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, [4aR-(4a.alpha.,5.alpha.,9a.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5.beta.,6,7,9a.beta.-octahydro-1,1,4a.beta.,8-tetramethyl-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Benzocyclohepten-5-ol, 2,3,4,4a,5.beta.,6,7,9a.beta.-octahydro-1,1,4a.beta.,8-tetramethyl-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6.alpha.-Hydroxyallohimachal-2-ene
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-6.alpha.-Hydroxyallohimachal-2-ene(+)-Allohimachalol(4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo[7]annulen-5-ol(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo(7)annulen-9-ol(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR,5R,9aR)-1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, [4aR-(4a.alpha.,5.alpha.,9a.beta.)]-1H-Benzocyclohepten-5-ol, 2,3,4,4a,5.beta.,6,7,9a.beta.-octahydro-1,1,4a.beta.,8-tetramethyl-, (+)-6.alpha.-Hydroxyallohimachal-2-ene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015222
Npass
NPC181051
Tcmid
932
Pub Chem
10585158
Tcmbank
TCMBANKIN044932
Etcm Ingredient
Allohimachalol
Itcmdb Generated
ITX-INGREDIENT-197D39408876

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,15-/m1/s1
Mol Wt
222.372
Smiles
CC1=CC2C(CCCC2(C(CC1)O)C)(C)C
Mol Log P
3.920000000000003
In Ch Ikey
ZLJPQFLGGAYZAN-UMVBOHGHSA-N
Mol2 Path
/TCM_database/2007_3d_all/00932.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.616
Num Hacceptors
1
Isomeric Smiles
CC1=C[C@H]2[C@@](CCCC2(C)C)([C@@H](CC1)O)C
Canonical Smiles
CC1=CC2C(CCCC2(C(CC1)O)C)(C)C
Herb Alias Names
(+)-Allohimachalol6.alpha.-Hydroxyallohimachal-2-ene(+)-6.alpha.-Hydroxyallohimachal-2-ene(4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo[7]annulen-5-ol1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR,5R,9aR)-1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, [4aR-(4a.alpha.,5.alpha.,9a.beta.)]-1H-Benzocyclohepten-5-ol, 2,3,4,4a,5.beta.,6,7,9a.beta.-octahydro-1,1,4a.beta.,8-tetramethyl-, (+)-(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo(7)annulen-9-ol(4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol
Molecular Weight
222.200
Molecular Weight
222.37 g/mol
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.616