Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29210
- Core Entity Id
- 35655
- Source Entity Count
- 1
- Preferred Name
- Patuletin-7-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21722018
- Smiles Canonical
- COC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
- Molecular Formula
- C22H22O13
- Molecular Weight
- 494.4050
- Inchikey
- HBKIRGQPEXVXGB-MUBWEJBWSA-N
- Inchi
- InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14-,16+,17-,22+/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5303
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Patuletin-7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Patuletin-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038961
Tcmid
16716
Pub Chem
21722018
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14-,16+,17-,22+/m1/s1
Mol Wt
494.4050000000001
Mol Log P
-0.5303000000000008
In Ch Ikey
HBKIRGQPEXVXGB-MUBWEJBWSA-N
Num Hdonors
8
Drug Likeness
0.209
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
Canonical Smiles
COC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
Molecular Formula
C22H22O13
Num Rotatable Bonds
5