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
- 20921
- Core Entity Id
- 26437
- Source Entity Count
- 1
- Preferred Name
- Gypenoside lxxviii
- Name En
- Pubchem Id
- 45102065
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
- Molecular Formula
- C41H70O13
- Molecular Weight
- 770.9980
- Inchikey
- OEMQITJTOWBBPI-RIBGGTLRSA-N
- Inchi
- InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26-,27?,28?,29-,30+,31-,32-,33+,34-,35-,36+,38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7589
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypenoside Lxxviii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside LXXVIII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside Lxxviii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside lxxviii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside lxxviii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gypenoside lxxviii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028657
Tcmid
9179
Sym Map
SMIT24343
Pub Chem
45102065
Tcmbank
TCMBANKIN058862
Etcm Ingredient
Gypenoside LXXVIII
Itcmdb Generated
ITX-INGREDIENT-786C9A2C376EITX-INGREDIENT-8E0E44AEFED1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26-,27?,28?,29-,30+,31-,32-,33+,34-,35-,36+,38-,39+,40+,41-/m0/s1
Mol Wt
770.9980000000006
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
Mol Log P
1.758900000000003
Version
v2
In Ch Ikey
OEMQITJTOWBBPI-RIBGGTLRSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.153
Num Hacceptors
13
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
Molecular Weight
770.480
Molecular Formula
C41H70O13
Molecular Formula
C41H70O13
Molecular Formula
C41H70O13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.153