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
- 2632
- Core Entity Id
- 6113
- Source Entity Count
- 1
- Preferred Name
- (2r,6r,9r)-2,9-dihydroxy-4-megastigmen-3-one
- Name En
- Pubchem Id
- 11218401
- Smiles Canonical
- CC1=CC(=O)C(C(C1CCC(C)O)(C)C)O
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.3160
- Inchikey
- ZWAAAEHDCOEGQK-SCVCMEIPSA-N
- Inchi
- InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3/t9-,10+,12+/m1/s1
- Isomeric Smiles
- CC1=CC(=O)[C@@H](C([C@H]1CC[C@@H](C)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6797
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2r,6r,9r)-2,9-dihydroxy-4-megastigmen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,6r,9r)-2,9-dihydroxy-4-megastigmen-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,6r,9r)-2,9-dihydroxy-4-megastigmen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006530
Tcmid
5957
Pub Chem
11218401
Tcmbank
TCMBANKIN048884
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3/t9-,10+,12+/m1/s1
Mol Wt
226.316
Smiles
CC1=CC(=O)C(C(C1CCC(C)O)(C)C)O
Mol Log P
1.6797
In Ch Ikey
ZWAAAEHDCOEGQK-SCVCMEIPSA-N
Mol2 Path
/TCM_database/2007_3d_all/05958.mol2
Reference
3776
Num Hdonors
2
Drug Likeness
0.769
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=O)[C@@H](C([C@H]1CC[C@@H](C)O)(C)C)O
Canonical Smiles
CC1=CC(=O)C(C(C1CCC(C)O)(C)C)O
Molecular Formula
C13H22O3
Molecular Formula
C13H22O3
Num Rotatable Bonds
3