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
- 20877
- Core Entity Id
- 26387
- Source Entity Count
- 1
- Preferred Name
- Gynoside e
- Name En
- Pubchem Id
- 21580246
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC6C7C3(CCC7C8(CCC(O6)(O8)C(C)(C)O)C)C)C)C
- Molecular Formula
- C41H68O13
- Molecular Weight
- 768.9820
- Inchikey
- VHGOSAQLMJSWDC-QVBDYZLZSA-N
- Inchi
- InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@](O1)(O[C@@H]3C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]6([C@H]3[C@@H]2CC6)C)C)(C)C)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)C)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3649
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gynoside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gynoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gynoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gynoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gynoside e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028596
Npass
NPC121952
Tcmid
9119
Sym Map
SMIT24338
Pub Chem
21580246
Tcmbank
TCMBANKIN047197
Etcm Ingredient
Gynoside E
Itcmdb Generated
ITX-INGREDIENT-612A0632384FITX-INGREDIENT-EA56007A0735
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41-/m0/s1
Mol Wt
768.9820000000005
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC6C7C3(CCC7C8(CCC(O6)(O8)C(C)(C)O)C)C)C)C
Mol Log P
2.364900000000004
Version
v2
In Ch Ikey
VHGOSAQLMJSWDC-QVBDYZLZSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09120.mol2
Reference
4757
Num Hdonors
7
Drug Likeness
0.195
Num Hacceptors
13
Isomeric Smiles
C[C@@]12CC[C@@](O1)(O[C@@H]3C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]6([C@H]3[C@@H]2CC6)C)C)(C)C)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)C)C(C)(C)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC6C7C3(CCC7C8(CCC(O6)(O8)C(C)(C)O)C)C)C)C
Molecular Weight
768.470
Molecular Weight
769 g/mol
Molecular Formula
C41H68O13
Molecular Formula
C41H68O13
Molecular Formula
C41H68O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.660
Quantitative Estimate Of Drug Likeness（Qed）
0.195