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
- 20876
- Core Entity Id
- 26386
- Source Entity Count
- 1
- Preferred Name
- Gynoside d
- Name En
- Pubchem Id
- 102074056
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CC(C(O7)C(C)(C)O)O)C)C)O)C)C
- Molecular Formula
- C41H70O14
- Molecular Weight
- 786.9970
- Inchikey
- VWKZQYYMLCKKEW-XKKCZVNASA-N
- Inchi
- InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(C[C@H]([C@H](O5)C(C)(C)O)O)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9701
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gynoside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gynoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gynoside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gynoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gynoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028595
Npass
NPC260754
Tcmid
9118
Sym Map
SMIT24337
Pub Chem
102074056
Tcmbank
TCMBANKIN048036
Etcm Ingredient
Gynoside D
Itcmdb Generated
ITX-INGREDIENT-0C72FAB4823DITX-INGREDIENT-D1054044209D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1
Mol Wt
786.9970000000006
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CC(C(O7)C(C)(C)O)O)C)C)O)C)C
Mol Log P
0.970100000000004
Version
v2
In Ch Ikey
VWKZQYYMLCKKEW-XKKCZVNASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09119.mol2
Reference
4757
Num Hdonors
9
Drug Likeness
0.164
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(C[C@H]([C@H](O5)C(C)(C)O)O)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CC(C(O7)C(C)(C)O)O)C)C)O)C)C
Molecular Weight
786.480
Molecular Weight
787 g/mol
Molecular Formula
C41H70O14
Molecular Formula
C41H70O14
Molecular Formula
C41H70O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.471
Quantitative Estimate Of Drug Likeness（Qed）
0.164