IngredientID 23486
Kaempferol 3-o-(2''-alpha-rhamnopyranosyl)-beta-glucuronopyranoside
C27H28O16
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23486
- Core Entity Id
- 29289
- Source Entity Count
- 1
- Preferred Name
- Kaempferol 3-o-(2''-alpha-rhamnopyranosyl)-beta-glucuronopyranoside
- Name En
- Pubchem Id
- 57509403
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O
- Molecular Formula
- C27H28O16
- Molecular Weight
- 608.5050
- Inchikey
- NQSVMEYOIVETBP-FQMUDZMSSA-N
- Inchi
- InChI=1S/C27H28O16/c1-8-15(31)17(33)20(36)26(39-8)43-24-19(35)18(34)23(25(37)38)42-27(24)41-22-16(32)14-12(30)6-11(29)7-13(14)40-21(22)9-2-4-10(28)5-3-9/h2-8,15,17-20,23-24,26-31,33-36H,1H3,(H,37,38)/t8-,15-,17+,18-,19-,20+,23-,24+,26-,27+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3004
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferol 3-o-(2''-alpha-rhamnopyranosyl)-beta-glucuronopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol 3-o-(2''-alpha-rhamnopyranosyl)-beta-glucuronopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031798
Npass
NPC1898
Tcmid
12074
Pub Chem
57509403
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O16/c1-8-15(31)17(33)20(36)26(39-8)43-24-19(35)18(34)23(25(37)38)42-27(24)41-22-16(32)14-12(30)6-11(29)7-13(14)40-21(22)9-2-4-10(28)5-3-9/h2-8,15,17-20,23-24,26-31,33-36H,1H3,(H,37,38)/t8-,15-,17+,18-,19-,20+,23-,24+,26-,27+/m0/s1
Mol Wt
608.5050000000006
Mol Log P
-1.300400000000001
In Ch Ikey
NQSVMEYOIVETBP-FQMUDZMSSA-N
Num Hdonors
9
Drug Likeness
0.157
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O
Molecular Formula
C27H28O16
Num Rotatable Bonds
6