IngredientID 5331
(3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-3-o-beta-d-glucopyranoside
C19H34O9
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
- 5331
- Core Entity Id
- 9114
- Source Entity Count
- 1
- Preferred Name
- (3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 23638287
- Smiles Canonical
- CC(C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O)O
- Molecular Formula
- C19H34O9
- Molecular Weight
- 406.4720
- Inchikey
- SGUOENJPMRQEMJ-DRKFIVKCSA-N
- Inchi
- InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5894
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009650
Tcmid
13637
Pub Chem
23638287
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m0/s1
Mol Wt
406.4720000000002
Mol Log P
-1.589399999999999
In Ch Ikey
SGUOENJPMRQEMJ-DRKFIVKCSA-N
Num Hdonors
7
Drug Likeness
0.267
Num Hacceptors
9
Isomeric Smiles
C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O)O
Canonical Smiles
CC(C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O)O
Molecular Formula
C19H34O9
Num Rotatable Bonds
5