ITCMDBv1
IngredientID 20183

Gypenoside iv

C53H90O22

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Relationship Network

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

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Experiment: 1Herb: 12Ingredient: 1Reference: 2Target: 7Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20183
Core Entity Id
25613
Source Entity Count
1
Preferred Name
Gypenoside iv
Name En
Pubchem Id
101201458
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(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])([H])O3)O2)C([H])([H])C([H])([H])\C(=C(/C([H])([H])[H])\C([H])([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])O7
Molecular Formula
C53H90O22
Molecular Weight
1079.2810
Inchikey
XILVLMRCUFMKSW-LDOZHGPASA-N
Inchi
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
Cas Id
68406-26-8
Ob Score
29.6520
Mol Logp
-1.5635
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
15
Drug Likeness
0.0590
Polar Surface Area
357.0000
Molecular Volume
731.0000
Alogp
-1.0000

Names

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

Name
Ginsenoside Rb3_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside Iv
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypnoside V_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Unii-W6V49A8Fjq
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside Rb3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside Rb3_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside rb3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginsenoside rb3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginsenoside rb3_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginsenoside rb3_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginsenoside-Rb3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside IV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside Iv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside Lxix
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gypenoside iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside lxix
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gypenoside lxix
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypnoside V_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypnoside V_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypnoside v_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypnoside v_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Unii-W6V49A8Fjq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ginsenoside Rb3_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gypenoside LXIX
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gypenoside LXIX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
人参 ;西洋参;羽叶三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
珠子蔘; 竹节蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
竹节三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
绞股蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gynostemma pentaphyllum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN;XI YANG SHEN;YU YE SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHU JIE SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
珠子蔘 Panax japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FiveIeaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng ;American Ginseng;Bipinnatifid Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gynostemma pentaphyllum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Panax bipinnatifidum Seem.; Panax japonicus C. A. Mey.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
68406-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
68406-26-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:77153
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:77153
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507688
Role
alias
Source
HERB_v2
Preferred
No
Name
Dammarane Sapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dammarane Sapogenin
Role
alias
Source
TCMBank
Preferred
No
Name
Dammarane Sapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside Rb3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside Rb3
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Ra0_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Ra0_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Ra0_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Ginsenoside-Ra1_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Ra1_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Ra1_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Ginsenoside-Ra2_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Ra2_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Ra2_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Ginsenoside-Ra3_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Ra3_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Ginsenoside-Ra3_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Rb3_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Rb3_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Rs1_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Rs1_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Rs1_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Ginsenoside-Rs2_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenoside-Rs2_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenoside-Rs2_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside II_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside II_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside II_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside IV
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside IV_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside IV_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside IV_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside IX_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside IX_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside IX_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside LXIX_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside LXIX_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside LXIX_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside LXXV_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside LXXV_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside LXXV_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside VII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside VII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside VII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside VI_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside VI_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside VI_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XIII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XIII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XIII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XIX_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XIX_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XIX_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XI_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XI_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XI_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XVII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XVII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XVII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XVI_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XVI_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XVI_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XV_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypenoside XV_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XV_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypinoside III_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypinoside III_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypinoside III_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypinoside VII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypinoside VII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypinoside VII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Notoginseoside Fe_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Notoginseoside Fe_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Notoginseoside Fe_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W6V49A8FJQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W6V49A8FJQ
Role
alias
Source
HERB_v2
Preferred
No
Name
W6V49A8FJQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
W6V49A8FJQ
Role
alias
Source
HERB_v2
Preferred
No
Name
gensenoside Rb3_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
gensenoside- Rb3
Role
alias
Source
TCMBank
Preferred
No
Name
gensenoside- Rb3_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
gensenoside- Rb3_qt
Role
alias
Source
TCMBank
Preferred
No
Name
ginsenoside Rd2_qt
Role
alias
Source
TCMBank
Preferred
No
Name
ginsenoside Rd2_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
ginsenoside Rd2_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
ginsenoside rb3
Role
alias
Source
TCMBank
Preferred
No
Name
ginsenoside- Rb3_qt
Role
alias
Source
TCMBank
Preferred
No
Name
gypenoside iv
Role
alias
Source
TCMBank
Preferred
No
Name
gypenoside lxix
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ginsenoside Rb3_QtGypnoside V_QtUnii-W6V49A8FjqGinsenoside Rb3Ginsenoside-Rb3Gypenoside Lxix人参 ;西洋参;羽叶三七珠子蔘; 竹节蔘竹节三七绞股蓝Gynostemma pentaphyllumJIAO GU LANREN SHEN;XI YANG SHEN;YU YE SAN QIZHU JIE SAN QI珠子蔘 Panax japonicusFiveIeaf GynostemmaGinseng ;American Ginseng;Bipinnatifid GinsengJapanese GinsengPanax bipinnatifidum Seem.; Panax japonicus C. A. Mey.(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-68406-26-8CHEBI:77153CHEMBL507688Dammarane SapogeninGinsenoside-Ra0_qtGinsenoside-Ra1_qtGinsenoside-Ra2_qtGinsenoside-Ra3_qtGinsenoside-Rb3_qtGinsenoside-Rs1_qtGinsenoside-Rs2_qtGypenoside II_qtGypenoside IV_qtGypenoside IX_qtGypenoside LXIX_qtGypenoside LXXV_qtGypenoside VII_qtGypenoside VI_qtGypenoside XIII_qtGypenoside XII_qtGypenoside XIX_qtGypenoside XI_qtGypenoside XVII_qtGypenoside XVI_qtGypenoside XV_qtGypinoside III_qtGypinoside VII_qtNotoginseoside Fe_qtW6V49A8FJQgensenoside Rb3_qtgensenoside- Rb3gensenoside- Rb3_qtginsenoside Rd2_qtginsenoside- Rb3_qt13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)2.补阳药(22-23)qi-tonifying medicinalyang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
68406-26-8
Herb
HBIN027733HBIN027734HBIN027735HBIN028615HBIN028638HBIN028726HBIN048617
Npass
NPC14946
Tcmid
228842560825715274308424
Tcmsp
MOL005327MOL005335MOL006753MOL006754MOL007478MOL009891
Sym Map
SMIT07103SMIT07111SMIT08321SMIT08322SMIT10971SMIT15572SMIT18949SMIT27362
Tcm Id
4036
Pub Chem
10120145812912363146158775
Tcmbank
TCMBANKIN003803TCMBANKIN007364TCMBANKIN041154TCMBANKIN045662TCMBANKIN045998TCMBANKIN051615TCMBANKIN055963TCMBANKIN058869TCMBANKIN059546
Etcm Ingredient
Gypenoside IVgypenoside LXIX
Itcmdb Generated
ITX-INGREDIENT-3EB36BA99ED7ITX-INGREDIENT-401ACBDC515BITX-INGREDIENT-7074FD767E97ITX-INGREDIENT-8F82D7F0050EITX-INGREDIENT-D4583B79F2A3ITX-INGREDIENT-F653943BD414

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsOther ingredients
Alog P
-1-3
In Ch I
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1InChI=1S/C53H90O23/c1-48(2,68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(19-54)71-45/h9,13,23-47,54-68H,10-12,14-22H2,1-8H3/b13-9+/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-,50-,51+,52+,53-/m0/s1
Mol Wt
1079.2810000000011095.280000000001
Cas Id
68406-26-8
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(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])([H])O3)O2)C([H])([H])C([H])([H])\C(=C(/C([H])([H])[H])\C([H])([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])O7C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C ([H])([H])O3)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(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@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@]7([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]8([H])O[H])[C@]8([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](C([H])([H])[H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[ C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[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@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]7([H])O[C@@]([H])(O[C@@]([H])(C([H])([H] )O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]8([H])O[H]CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C[C@]1([H])(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(O[C@@]([H])(O[C@@]([C@@]2([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H ])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(C([H])([H])O[H])O3 )[C@]([H])(O[H])C5([H])[H])[C@]56C([H])([H])[H])[C@@]6([H])C([H])([H])[C@@]7([H])O[H])[C@@]27[H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])\C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]8([ H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
53
Mol Log P
-1.563499999999986-2.592699999999984
N Count
0
O Count
2224
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
NODILNFGTFIURN-USYOXQFSSA-NXILVLMRCUFMKSW-LDOZHGPASA-N
Ob Score
29.65229.6524129.6524102429.69229.69203729.692037476.0216156.021615216.0227.7258807427.7258817.7267.8147.8142085917.814209
Suppress
0
Tcm Name
人参 ;西洋参;羽叶三七珠子蔘; 竹节蔘竹节三七绞股蓝
Tcm Name2
Gynostemma pentaphyllumJIAO GU LANREN SHEN;XI YANG SHEN;YU YE SAN QIZHU JIE SAN QI珠子蔘 Panax japonicus
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/珠子蔘/珠子蔘 Panax japonicus/structure/3D/ginsenoside Rb3.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/绞股蓝/Gynostemma pentaphyllum/structure/gypenoside LXIX.mol2/TCM_database/2003_3d_all/3366.mol2/TCM_database/2003_3d_all/3617.mol2/TCM_database/2007_3d_all/08425.mol2
Reference
135, 451, 4647, 4702, 475722, 135, 451
Num Hdonors
1415
Tcm Name En
FiveIeaf Gynostemma Ginseng ;American Ginseng;Bipinnatifid GinsengGynostemma pentaphyllumJapanese GinsengPanax bipinnatifidum Seem.; Panax japonicus C. A. Mey.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)2.补阳药(22-23)
Num H Donors
1416
Drug Likeness
0.0590.065
Num Hacceptors
2223
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinalyang-tonifying medicinal
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)CC[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@](C)(C/C=C/C(C)(C)O)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)O)C)(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
Molecule Weight
1079.43460.82
Num H Acceptors
2224
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)O)C)C
Herb Alias Names
68406-26-8Ginsenoside-Rb3W6V49A8FJQCHEBI:77153UNII-W6V49A8FJQCHEMBL507688Gypenoside IV(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-
Molecular Weight
1078.5901094.590
Molecular Volume
731736750
Molecular Weight
10791079.271079.3 g/mol1111
Molecule Formula
C53H90O22
Molecular Formula
C53H90O22C53H90O23
Molecular Formula
C53H90O22C53H90O24
Molecular Formula
C53H90O22C53H90O23
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
357398
Fda Maximum Daily Dose (Fdamdd)
0.0010.011
Quantitative Estimate Of Drug Likeness（Qed）
0.0590.065