Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20403
- Core Entity Id
- 25858
- Source Entity Count
- 1
- Preferred Name
- Glucoconvallasaponin a
- Name En
- Pubchem Id
- 6325235
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)O)C)C)OC1
- Molecular Formula
- C38H62O14
- Molecular Weight
- 742.9000
- Inchikey
- ZAICENVVVBXBGE-BRLBGBCRSA-N
- Inchi
- InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+,26+,27?,28-,29+,30-,31+,32+,33-,34-,35?,36-,37-,38?/m0/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.1670
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glucoconvallasaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucoconvallasaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucoconvallasaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glucoconvallasaponin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028014
Npass
NPC102128
Tcmid
8591
Pub Chem
6325235
Tcmbank
TCMBANKIN007213
Etcm Ingredient
Glucoconvallasaponin A
Itcmdb Generated
ITX-INGREDIENT-C1A413338BD2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+,26+,27?,28-,29+,30-,31+,32+,33-,34-,35?,36-,37-,38?/m0/s1
Mol Wt
742.9000000000004
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)O)C)C)OC1
Mol Log P
0.1670000000000047
In Ch Ikey
ZAICENVVVBXBGE-BRLBGBCRSA-N
Num Hdonors
8
Drug Likeness
0.176
Num Hacceptors
14
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)O)C)C)OC1
Molecular Weight
742.410
Molecular Formula
C38H62O14
Molecular Formula
C38H62O14
Molecular Formula
C38H62O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.176