Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16039
- Core Entity Id
- 20996
- Source Entity Count
- 1
- Preferred Name
- Cyperolone
- Name En
- Pubchem Id
- 5316283
- Smiles Canonical
- CC(=C)C1CCC2(CCC(C2(C1)C(=O)C)O)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- YALFFHSIVPCNLF-QPSCCSFWSA-N
- Inchi
- InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2(CC[C@@H]([C@]2(C1)C(=O)C)O)C
- Cas Id
- 13741-46-3
- Ob Score
- 42.5880
- Mol Logp
- 3.0990
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyperolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyperolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyperolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyperolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyperolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG FU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nutgrass Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(3S,3aR,5R,7aS)-3-hydroxy-5-isopropenyl-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
13741-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13741-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
13741-46-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSU4M
Role
alias
Source
TCMBank
Preferred
No
Name
C16946
Role
alias
Source
TCMBank
Preferred
No
Name
C16946
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16946
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80814
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80814
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90415700
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90415700
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90415700
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27149856
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27149856
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19419895
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19419895
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19419895
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyperolone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香附XIANG FUNutgrass Galingale1-[(3S,3aR,5R,7aS)-3-hydroxy-5-isopropenyl-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone13741-46-3AC1NSU4MC16946CHEBI:80814DTXSID90415700Q27149856SCHEMBL19419895
Cross References
Trusted external identifiers retained for this final record.
Cas
13741-46-3
Herb
HBIN022499
Npass
NPC247898
Tcmid
4578
Tcmsp
MOL004042
Sym Map
SMIT06026SMIT14876
Tcm Id
246025214
Pub Chem
5316283
Tcmbank
TCMBANKIN037619
Etcm Ingredient
Cyperolone
Itcmdb Generated
ITX-INGREDIENT-95FB5776EA9D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1
Mol Wt
236.355
Cas Id
13741-46-3
Mol Log P
3.099000000000002
Version
v1,v2
In Ch Ikey
YALFFHSIVPCNLF-QPSCCSFWSA-N
Ob Score
42.58842.5882742.58827012
Suppress
1
Tcm Name
香附
Tcm Name2
XIANG FU
Mol2 Path
/TCM_database/2007_3d_all/04579.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Nutgrass Galingale
Drug Likeness
0.748
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2(CC[C@@H]([C@]2(C1)C(=O)C)O)C
Molecule Weight
236.39
Canonical Smiles
CC(=C)C1CCC2(CCC(C2(C1)C(=O)C)O)C
Herb Alias Names
13741-46-31-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanoneSCHEMBL19419895CHEBI:80814DTXSID90415700C16946Q27149856
Molecular Weight
236.180
Molecular Weight
236.35
Molecule Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
2
Link Ingredient Id
6026.0
Fda Maximum Daily Dose (Fdamdd)
0.186
Quantitative Estimate Of Drug Likeness（Qed）
0.748