Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2351
- Core Entity Id
- 5801
- Source Entity Count
- 1
- Preferred Name
- 2''-o-beta-d-xylopyranosylisovitexin
- Name En
- Pubchem Id
- 101390322
- Smiles Canonical
- C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
- Molecular Formula
- C26H28O14
- Molecular Weight
- 564.4960
- Inchikey
- ACRIYYKEWCXQOS-XLUFPDOKSA-N
- Inchi
- InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16-,19+,20-,22+,23-,24+,25-,26+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4450
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2''-o-beta-d-xylopyranosylisovitexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2''-o-beta-d-xylopyranosylisovitexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006206
Npass
NPC207741
Tcmid
22820
Pub Chem
101390322
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16-,19+,20-,22+,23-,24+,25-,26+/m1/s1
Mol Wt
564.4960000000004
Mol Log P
-1.445
In Ch Ikey
ACRIYYKEWCXQOS-XLUFPDOKSA-N
Num Hdonors
9
Drug Likeness
0.172
Num Hacceptors
14
Isomeric Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Molecular Formula
C26H28O14
Num Rotatable Bonds
5