Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20578
- Core Entity Id
- 26055
- Source Entity Count
- 1
- Preferred Name
- Gnemonoside k
- Name En
- Pubchem Id
- 6325283
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC7=C(C(C(O7)C8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C(=C2)O)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C60H62O24
- Molecular Weight
- 1167.1320
- Inchikey
- KZBLHOUHUKBAQP-FCXVCLQLSA-N
- Inchi
- InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-33-9-3-25(4-10-33)1-2-26-15-36(66)45-38(16-26)80-57(28-7-13-35(14-8-28)79-60-55(76)52(73)49(70)42(24-63)84-60)44(45)30-19-37(67)46-39(20-30)81-56(43(46)29-17-31(64)21-32(65)18-29)27-5-11-34(12-6-27)78-59-54(75)51(72)48(69)41(23-62)83-59/h1-21,40-44,47-76H,22-24H2/b2-1-/t40-,41-,42-,43+,44+,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C\C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7467
- Num H Donors
- 16
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonoside K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonoside k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonoside k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnemonoside k
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028230
Tcmid
8875
Pub Chem
6325283
Tcmbank
TCMBANKIN047196
Etcm Ingredient
Gnemonoside K
Itcmdb Generated
ITX-INGREDIENT-FCA0B36BA376
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-33-9-3-25(4-10-33)1-2-26-15-36(66)45-38(16-26)80-57(28-7-13-35(14-8-28)79-60-55(76)52(73)49(70)42(24-63)84-60)44(45)30-19-37(67)46-39(20-30)81-56(43(46)29-17-31(64)21-32(65)18-29)27-5-11-34(12-6-27)78-59-54(75)51(72)48(69)41(23-62)83-59/h1-21,40-44,47-76H,22-24H2/b2-1-/t40-,41-,42-,43+,44+,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
Mol Wt
1167.132000000001
Smiles
C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC7=C(C(C(O7)C8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C(=C2)O)OC1C(C(C(C(O1)CO)O)O)O
Mol Log P
0.7467000000000035
In Ch Ikey
KZBLHOUHUKBAQP-FCXVCLQLSA-N
Mol2 Path
/TCM_database/2007_3d_all/08876.mol2
Reference
2045
Num Hdonors
16
Drug Likeness
0.063
Num Hacceptors
24
Isomeric Smiles
C1=CC(=CC=C1/C=C\C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C7C(C(OC7=C6)C8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)C1=CC(=CC(=C1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
Molecular Weight
1166.360
Molecular Formula
C60H62O24
Molecular Formula
C60H62O24
Molecular Formula
C60H62O24
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.063