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
- 7585
- Core Entity Id
- 11614
- Source Entity Count
- 1
- Preferred Name
- (6 e,9s)-9-hydroxy-4,6-megastigmadien-3-one
- Name En
- Pubchem Id
- 73354989
- Smiles Canonical
- CC1=CC(=O)CC(C1=CCC(C)O)(C)C
- Molecular Formula
- C13H20O2
- Molecular Weight
- 208.3010
- Inchikey
- JHWWVZZGBLPJPW-PQTFEYQYSA-N
- Inchi
- InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+/t10-/m0/s1
- Isomeric Smiles
- CC\1=CC(=O)CC(/C1=C/C[C@H](C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6290
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6 e,9s)-9-hydroxy-4,6-megastigmadien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6 e,9s)-9-hydroxy-4,6-megastigmadien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6E,9S)-9-Hydroxy-4,6-megastigmadien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
派克夜香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PA KE YE XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parqui Cestrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2392395
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2392395
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6E,9S)-9-Hydroxy-4,6-megastigmadien-3-one派克夜香树PA KE YE XIANG SHUParqui CestrumCHEMBL2392395
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012328
Npass
NPC267235
Tcmid
10366
Pub Chem
73354989
Tcmbank
TCMBANKIN006339TCMBANKIN022247
Itcmdb Generated
ITX-INGREDIENT-096B18359062
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+/t10-/m0/s1
Mol Wt
208.301
Smiles
CC1=CC(=O)CC(C1=CCC(C)O)(C)C
Mol Log P
2.629
In Ch Ikey
JHWWVZZGBLPJPW-PQTFEYQYSA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/10367.mol2
Reference
3776
Num Hdonors
1
Tcm Name En
Parqui Cestrum
Drug Likeness
0.757
Num Hacceptors
2
Isomeric Smiles
CC\1=CC(=O)CC(/C1=C/C[C@H](C)O)(C)C
Canonical Smiles
CC1=CC(=O)CC(C1=CCC(C)O)(C)C
Herb Alias Names
CHEMBL2392395
Molecular Weight
208.3 g/mol
Molecular Formula
C13H20O2
Molecular Formula
C13H20O2
Num Rotatable Bonds
2