Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35380
- Core Entity Id
- 42514
- Source Entity Count
- 1
- Preferred Name
- Torilolone
- Name En
- Pubchem Id
- 10444938
- Smiles Canonical
- CC1CC(C(CC2=C(C(=O)CC12)C)C(C)(C)O)O
- Molecular Formula
- C15H24O3
- Molecular Weight
- 252.3540
- Inchikey
- ZLDODTPRRLQGHP-LGYCOIBBSA-N
- Inchi
- InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0698
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Torilolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Torilolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
torilolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13018-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
13018-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962661
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962661
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8779
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8779
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one13018-09-2AKOS032962661FS-8779
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046569
Tcmid
21441
Pub Chem
10444938
Tcmbank
TCMBANKIN034172
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
Mol Wt
252.354
Smiles
CC1CC(C(CC2=C(C(=O)CC12)C)C(C)(C)O)O
Mol Log P
2.069800000000001
In Ch Ikey
ZLDODTPRRLQGHP-LGYCOIBBSA-N
Num Hdonors
2
Drug Likeness
0.751
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O
Canonical Smiles
CC1CC(C(CC2=C(C(=O)CC12)C)C(C)(C)O)O
Herb Alias Names
13018-09-2(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-oneAKOS032962661FS-8779
Molecular Weight
252.35 g/mol
Molecular Formula
C15H24O3
Molecular Formula
C15H24O3
Num Rotatable Bonds
1