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
- 7978
- Core Entity Id
- 12042
- Source Entity Count
- 1
- Preferred Name
- (6r,9r)-9-hydroxy-4-megastigmen-3-one
- Name En
- Pubchem Id
- 45257929
- Smiles Canonical
- CC1=CC(=O)CC(C1CCC(C)O)(C)C
- Molecular Formula
- C13H22O2
- Molecular Weight
- 210.3170
- Inchikey
- UEEJDIUOCUCVHN-JQWIXIFHSA-N
- Inchi
- InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@H]1CC[C@H](C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7089
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,9R)-9-Hydroxy-4-megastigmen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,9r)-9-hydroxy-4-megastigmen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r,9r)-9-hydroxy-4-megastigmen-3-one
Role
preferred
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
派克夜香树PA KE YE XIANG SHUParqui Cestrum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012786
Tcmid
10370
Pub Chem
45257929
Tcmbank
TCMBANKIN042195
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12-/m0/s1
Mol Wt
210.317
Mol Log P
2.708900000000001
In Ch Ikey
UEEJDIUOCUCVHN-JQWIXIFHSA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/10371.mol2
Reference
3776
Num Hdonors
1
Tcm Name En
Parqui Cestrum
Drug Likeness
0.777
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC([C@H]1CC[C@H](C)O)(C)C
Canonical Smiles
CC1=CC(=O)CC(C1CCC(C)O)(C)C
Molecular Formula
C13H22O2
Num Rotatable Bonds
3