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
- 20852
- Core Entity Id
- 26360
- Source Entity Count
- 1
- Preferred Name
- Gylongiposide i
- Name En
- Pubchem Id
- 101358353
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(CO)O)C=O)O)OC7C(C(C(CO7)O)O)O)O)O)O
- Molecular Formula
- C46H76O16
- Molecular Weight
- 885.0980
- Inchikey
- GCXPWGOMZLYWLE-PGSPPWFOSA-N
- Inchi
- InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO)O)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4596
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0760
- Polar Surface Area
- 255.0000
- Molecular Volume
- 614.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gylongiposide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gylongiposide I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gylongiposide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gylongiposide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gylongiposide i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028568
Npass
NPC135764
Tcmid
9097
Sym Map
SMIT24332
Pub Chem
101358353
Tcmbank
TCMBANKIN039098
Etcm Ingredient
Gylongiposide I
Itcmdb Generated
ITX-INGREDIENT-1A53572BEAB3ITX-INGREDIENT-25BA509897C2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/m0/s1
Mol Wt
885.0980000000008
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(CO)O)C=O)O)OC7C(C(C(CO7)O)O)O)O)O)O
37 Flag
37
C Count
46
Mol Log P
1.459600000000006
N Count
0
O Count
16
P Count
0
S Count
0
Version
v2
In Ch Ikey
GCXPWGOMZLYWLE-PGSPPWFOSA-N
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/绞股蓝/Gynostemma pentaphyllum/structure/gylongiposide I.mol2
Num Hdonors
9
Num H Donors
9
Drug Likeness
0.076
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO)O)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O
Num H Acceptors
16
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(CO)O)C=O)O)OC7C(C(C(CO7)O)O)O)O)O)O
Molecular Weight
884.510
Molecular Volume
614
Molecular Weight
885.1 g/mol
Molecular Formula
C46H76O16
Molecular Formula
C46H76O16
Molecular Formula
C46H76O16
Num Rotatable Bonds
12
Num Rotatable Bonds
12
Molecular Polar Surface Area
255
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.076