ITCMDBv1
IngredientID 8326

(7e)-9-hydroxymegastigma-4,7-dien-3-on-9-o-beta-d-glucopyranoside_qt

C13H20O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8326
Core Entity Id
12424
Source Entity Count
1
Preferred Name
(7e)-9-hydroxymegastigma-4,7-dien-3-on-9-o-beta-d-glucopyranoside_qt
Name En
Pubchem Id
124355562
Smiles Canonical
CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Molecular Formula
C13H20O2
Molecular Weight
208.3010
Inchikey
MDCGEAGEQVMWPE-PLWSPRCSSA-N
Inchi
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12-/m1/s1
Isomeric Smiles
CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O)(C)C
Cas Id
Ob Score
19.1549
Mol Logp
2.4849
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.7080
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(7E)-9-Hydroxymegastigma-4, 7-Dien-3-On-9-O-Beta-D-Glucopyranoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(7E)-9-Hydroxymegastigma-4, 7-Dien-3-On-9-O-Beta-D-Glucopyranoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(7E)-9-hydroxymegastigma-4, 7-dien-3-on-9-O-beta-D-glucopyranoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7e)-9-hydroxymegastigma-4,7-dien-3-on-9-o-beta-d-glucopyranoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(7e)-9-hydroxymegastigma-4,7-dien-3-on-9-o-beta-d-glucopyranoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(7E)-9-Hydroxymegastigma-4, 7-Dien-3-On-9-O-Beta-D-Glucopyranoside_Qt

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013165
Npass
NPC176025
Tcmsp
MOL010987
Sym Map
SMIT11946
Pub Chem
124355562
Tcmbank
TCMBANKIN035814

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12-/m1/s1
Mol Wt
208.301
Mol Log P
2.484900000000001
Version
v1,v2
In Ch Ikey
MDCGEAGEQVMWPE-PLWSPRCSSA-N
Ob Score
19.1549048919.15490519.155
Suppress
0
Num Hdonors
1
Drug Likeness
0.708
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O)(C)C
Molecule Weight
208.33
Canonical Smiles
CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Molecular Weight
208.33
Molecular Formula
C13H20O2
Num Rotatable Bonds
2