IngredientID 5272
(3r,9s)-megastigman-5-en-3,9-diol-3-o-[alpha-l-arabinofuranosyl-(1→6)]-beta-d-glucopyranoside
C24H42O11
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5272
- Core Entity Id
- 9048
- Source Entity Count
- 1
- Preferred Name
- (3r,9s)-megastigman-5-en-3,9-diol-3-o-[alpha-l-arabinofuranosyl-(1→6)]-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11785450
- Smiles Canonical
- CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O)(C)C)CCC(C)O
- Molecular Formula
- C24H42O11
- Molecular Weight
- 506.5890
- Inchikey
- PJGKCAZWVWAWST-RFLZVGJCSA-N
- Inchi
- InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)26)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)(C)C)CC[C@H](C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0677
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3r,9s)-megastigman-5-en-3,9-diol-3-o-[alpha-l-arabinofuranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,9s)-megastigman-5-en-3,9-diol-3-o-[alpha-l-arabinofuranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009576
Tcmid
13635
Pub Chem
11785450
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)26)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1
Mol Wt
506.5890000000003
Mol Log P
-1.067699999999997
In Ch Ikey
PJGKCAZWVWAWST-RFLZVGJCSA-N
Num Hdonors
7
Drug Likeness
0.189
Num Hacceptors
11
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)(C)C)CC[C@H](C)O
Canonical Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O)(C)C)CCC(C)O
Molecular Formula
C24H42O11
Num Rotatable Bonds
9