Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5086
- Core Entity Id
- 8844
- Source Entity Count
- 1
- Preferred Name
- 3-o-methylquercetin-7-o-diglucoside-4'-o-glucoside
- Name En
- Pubchem Id
- 5319769
- Smiles Canonical
- COC1=C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
- Molecular Formula
- C34H42O22
- Molecular Weight
- 802.6880
- Inchikey
- YZNWYIACYLMSHX-GJLCGWROSA-N
- Inchi
- InChI=1S/C34H42O22/c1-49-31-23(42)19-13(38)5-11(51-33-28(47)26(45)22(41)18(56-33)9-50-32-27(46)24(43)20(39)16(7-35)54-32)6-15(19)52-30(31)10-2-3-14(12(37)4-10)53-34-29(48)25(44)21(40)17(8-36)55-34/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34-/m1/s1
- Isomeric Smiles
- COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.9386
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Methylquercetin-7-O-diglucoside-4'-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-methylquercetin-7-o-diglucoside-4'-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-methylquercetin-7-o-diglucoside-4'-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methylquercetin-7-o-diglucoside-4'-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009365
Npass
NPC55802
Tcmid
14702
Pub Chem
5319769
Tcmbank
TCMBANKIN010723
Etcm Ingredient
3-O-Methylquercetin-7-O-diglucoside-4'-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-E9FB7B39B2CA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H42O22/c1-49-31-23(42)19-13(38)5-11(51-33-28(47)26(45)22(41)18(56-33)9-50-32-27(46)24(43)20(39)16(7-35)54-32)6-15(19)52-30(31)10-2-3-14(12(37)4-10)53-34-29(48)25(44)21(40)17(8-36)55-34/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34-/m1/s1
Mol Wt
802.6880000000006
Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Mol Log P
-4.938599999999989
In Ch Ikey
YZNWYIACYLMSHX-GJLCGWROSA-N
Num Hdonors
13
Drug Likeness
0.086
Num Hacceptors
22
Isomeric Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Canonical Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Molecular Weight
802.220
Molecular Formula
C34H42O22
Molecular Formula
C34H42O22
Molecular Formula
C34H42O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.086