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
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55112
- Core Entity Id
- 98123
- Source Entity Count
- 1
- Preferred Name
- Gypenoside Xlii
- Name En
- Pubchem Id
- 162999517
- Smiles Canonical
- CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@H]3CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
- Molecular Formula
- C53H90O23
- Molecular Weight
- 1125.2900
- Inchikey
- GWGMUMCHLXLHTC-TXBKPZEDSA-N
- Inchi
- InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-55)71-47/h9,23-49,54-68H,8,10-21H2,1-7H3/t23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51-,52-,53+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 6.1707
- Mol Logp
- -0.1000
- Num H Donors
- 15
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 16
- Drug Likeness
- Polar Surface Area
- 377.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypenoside XLII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside XLII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside Xlii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
绞股蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fiveleaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
gypenoside xlii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绞股蓝JIAO GU LANFiveleaf Gynostemma
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028673
Tcmbank
TCMBANKIN053143TCMBANKIN058879
Etcm Ingredient
Gypenoside XLII
Itcmdb Generated
ITX-INGREDIENT-3AAFBC60A9F7ITX-INGREDIENT-57EB2192ECC7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(
O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)O2)(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(
C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8
)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Version
v1,v2
Ob Score
6.1706796416.17068
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2003_3d_all/3660.mol2
Reference
2, 329, 4757
Tcm Name En
Fiveleaf Gynostemma
Molecule Weight
1095.43
Molecular Weight
1094.590
Molecular Weight
1125.29
Molecular Formula
C53H90O23
Molecular Formula
C53H90O23C54H92O24
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.056