IngredientID 30027
Pinocembrin 7-o-apiosyl(1→5)apiosyl(1→2)-beta-d-glucopyranoside
C31H38O17
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30027
- Core Entity Id
- 36560
- Source Entity Count
- 1
- Preferred Name
- Pinocembrin 7-o-apiosyl(1→5)apiosyl(1→2)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21672032
- Smiles Canonical
- C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC5C(C(CO5)(CO)O)O)O)O)C6=CC=CC=C6
- Molecular Formula
- C31H38O17
- Molecular Weight
- 682.6280
- Inchikey
- OGHKMYABKJLKTL-ROQAFNFSSA-N
- Inchi
- InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18-,20+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31+/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- -2.7928
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinocembrin 7-o-apiosyl(1→5)apiosyl(1→2)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinocembrin 7-o-apiosyl(1→5)apiosyl(1→2)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040001
Npass
NPC64889
Tcmid
17390
Pub Chem
21672032
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18-,20+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31+/m0/s1
Mol Wt
682.6280000000006
Mol Log P
-2.792799999999994
In Ch Ikey
OGHKMYABKJLKTL-ROQAFNFSSA-N
Num Hdonors
9
Drug Likeness
0.123
Num Hacceptors
17
Isomeric Smiles
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=CC=C6
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC5C(C(CO5)(CO)O)O)O)O)C6=CC=CC=C6
Molecular Formula
C31H38O17
Num Rotatable Bonds
10