ITCMDBv1
IngredientID 39935

(1r,6r,9s)-6,9,11-trihydroxy-4,7-megastigma-dien-3-one 11-o-beta-d-glucopyranoside

C19H30O9

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39935
Core Entity Id
77985
Source Entity Count
1
Preferred Name
(1r,6r,9s)-6,9,11-trihydroxy-4,7-megastigma-dien-3-one 11-o-beta-d-glucopyranoside
Name En
Pubchem Id
16086604
Smiles Canonical
CC(=O)C=CC12C(C(C(CC1(O2)C)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C
Molecular Formula
C19H30O9
Molecular Weight
402.4400
Inchikey
BFLLXOGGWRRMBS-RRDFWYJBSA-N
Inchi
InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(10(22)7-18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13+,14-,15+,16+,18-,19+/m1/s1
Isomeric Smiles
CC(=O)/C=C/[C@]12[C@](O1)(C[C@H]([C@@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Cas Id
Ob Score
Mol Logp
-1.3648
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1r,6r,9s)-6,9,11-trihydroxy-4,7-megastigma-dien-3-one 11-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,6r,9s)-6,9,11-trihydroxy-4,7-megastigma-dien-3-one 11-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL511780
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL511780
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL511780

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003164
Npass
NPC194941
Tcmid
21749
Pub Chem
16086604

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(10(22)7-18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13+,14-,15+,16+,18-,19+/m1/s1
Mol Wt
402.4400000000001
Mol Log P
-1.364799999999999
In Ch Ikey
BFLLXOGGWRRMBS-RRDFWYJBSA-N
Num Hdonors
5
Drug Likeness
0.277
Num Hacceptors
9
Isomeric Smiles
CC(=O)/C=C/[C@]12[C@](O1)(C[C@H]([C@@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Canonical Smiles
CC(=O)C=CC12C(C(C(CC1(O2)C)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C
Herb Alias Names
CHEMBL511780
Molecular Formula
C19H30O9
Num Rotatable Bonds
5