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
- 8459
- Core Entity Id
- 12571
- Source Entity Count
- 1
- Preferred Name
- 7-megastigmene-3,6,9-triol
- Name En
- Pubchem Id
- 10966260
- Smiles Canonical
- CC1CC(CC(C1(C=CC(C)O)O)(C)C)O
- Molecular Formula
- C13H24O3
- Molecular Weight
- 228.3320
- Inchikey
- OJGKTHCXUFNMIQ-VZTUNGRISA-N
- Inchi
- InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4715
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-megastigmene-3,6,9-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-megastigmene-3,6,9-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-megastigmene-3,6,9-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013307
Npass
NPC243545
Tcmid
13641
Pub Chem
10966260
Tcmbank
TCMBANKIN048721
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1
Mol Wt
228.332
Smiles
CC1CC(CC(C1(C=CC(C)O)O)(C)C)O
Mol Log P
1.4715
In Ch Ikey
OJGKTHCXUFNMIQ-VZTUNGRISA-N
Mol2 Path
/TCM_database/2007_3d_all/13648.mol2
Reference
2209
Num Hdonors
3
Drug Likeness
0.627
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O
Canonical Smiles
CC1CC(CC(C1(C=CC(C)O)O)(C)C)O
Molecular Formula
C13H24O3
Molecular Formula
C13H24O3
Num Rotatable Bonds
2