ITCMDBv1
IngredientID 20931

Gypenoside xlvii

C53H90O22

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20931
Core Entity Id
26449
Source Entity Count
1
Preferred Name
Gypenoside xlvii
Name En
Pubchem Id
11968563
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)O)O)O)O)O)O
Molecular Formula
C53H90O22
Molecular Weight
1079.2810
Inchikey
WIAADPBOLHIACB-FFYKSRBUSA-N
Inchi
InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)70-47/h10,23-49,54-67H,9,11-21H2,1-8H3/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?/m0/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)O)O)O)O)O)O
Cas Id
Ob Score
5.9990
Mol Logp
-1.5651
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
15
Drug Likeness
0.0650
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Gypenoside Xlvii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside XLIII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside XLIII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside XLVII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside XLVII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside Xliii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside Xlvii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside xliii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside xliii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gypenoside xlvii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside xlvii
Role
preferred
Source
itcmdb_public
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
FiveIeaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Gypenoside XLIII绞股蓝JIAO GU LANFiveIeaf Gynostemma

Cross References

Trusted external identifiers retained for this final record.

Cas
94987-07-2
Herb
HBIN028674HBIN028681
Npass
NPC81540
Tcmid
310469151
Tcmsp
MOL009947
Sym Map
SMIT11027SMIT24346
Pub Chem
1196856321550371
Tcmbank
TCMBANKIN036520TCMBANKIN060261
Etcm Ingredient
Gypenoside XLIIIGypenoside XLVII
Itcmdb Generated
ITX-INGREDIENT-4DBB27E42D8CITX-INGREDIENT-5A7646759095ITX-INGREDIENT-9ADA147C1921ITX-INGREDIENT-C557457C71C4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)70-47/h10,23-49,54-67H,9,11-21H2,1-8H3/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?/m0/s1InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)70-47/h10,23-49,54-67H,9,11-21H2,1-8H3/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
Mol Wt
1079.281000000001
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)O)O)O)O)O)O
Mol Log P
-1.565099999999989
Version
v1,v2v2
In Ch Ikey
WIAADPBOLHIACB-FFYKSRBUSA-NWIAADPBOLHIACB-RXDBHHMVSA-N
Ob Score
5.9995.9994995.999499203
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Reference
2
Num Hdonors
14
Tcm Name En
FiveIeaf Gynostemma
Drug Likeness
0.065
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)O)O)O)O)O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)O)O)O)O)O)O
Molecule Weight
1079.43
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)O)O)O)O)O)O
Molecular Weight
1078.590
Molecular Weight
1125.29
Molecular Formula
C53H90O22
Molecular Formula
C54H92O24
Molecular Formula
C53H90O22
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.0000.001
Quantitative Estimate Of Drug Likeness（Qed）
0.065