ITCMDBv1
IngredientID 36451

Vina-ginsenoside r1

C44H74O15

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36451
Core Entity Id
43709
Source Entity Count
1
Preferred Name
Vina-ginsenoside r1
Name En
Pubchem Id
44584744
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
Molecular Formula
C44H74O15
Molecular Weight
843.0610
Inchikey
VTZDPCBUMTUOMY-SQJVAXJPSA-N
Inchi
InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,41-,42-,43-,44+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
Cas Id
156980-41-5
Ob Score
11.9495
Mol Logp
1.9294
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1290
Polar Surface Area
234.0000
Molecular Volume
Alogp

Names

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

Name
Vina-Ginsenoside R1_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vina-Ginsenoside R1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vina-Ginsenoside R1_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vina-ginsenoside R1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vina-ginsenoside R1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vina-ginsenoside R1_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vina-ginsenoside r1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vina-ginsenoside r1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vina-ginsenoside r1_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vina-ginsenoside r1_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
竹节三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU JIE SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3S,4S,5R,6R)-6-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-6-yl)oxy)-3,4-dihydroxy-5-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509866
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509866
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
vina-ginsenosider1
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Vina-Ginsenoside R1_Qt竹节三七ZHU JIE SAN QIJapanese Ginseng((2R,3S,4S,5R,6R)-6-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-6-yl)oxy)-3,4-dihydroxy-5-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetateCHEMBL509866[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetatevina-ginsenosider1

Cross References

Trusted external identifiers retained for this final record.

Cas
156980-41-5
Herb
HBIN047927HBIN047928
Tcmid
22467
Tcmsp
MOL012858MOL012859
Sym Map
SMIT13584SMIT13585
Pub Chem
4458474474933433
Tcmbank
TCMBANKIN014156TCMBANKIN045187
Etcm Ingredient
Vina-ginsenoside R1
Itcmdb Generated
ITX-INGREDIENT-048325457AA4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,41-,42-,43-,44+/m1/s1
Mol Wt
843.0610000000004
Cas Id
156980-41-5
Mol Log P
1.929400000000004
Version
v1,v2
In Ch Ikey
VTZDPCBUMTUOMY-SQJVAXJPSA-N
Ob Score
11.94950711.9495073311.9544.97384344.9738430544.974
Suppress
0
Tcm Name
竹节三七
Tcm Name2
ZHU JIE SAN QI
Mol2 Path
/TCM_database/2007_3d_all/22483.mol2
Reference
4610
Num Hdonors
8
Tcm Name En
Japanese Ginseng
Drug Likeness
0.129
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
Molecule Weight
697.02843.18
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
Herb Alias Names
((2R,3S,4S,5R,6R)-6-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-6-yl)oxy)-3,4-dihydroxy-5-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetateCHEMBL509866
Molecular Weight
842.500
Molecular Weight
843.05
Molecular Formula
C44H74O15
Molecular Formula
C44H74O15
Molecular Formula
C44H74O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.255
Quantitative Estimate Of Drug Likeness（Qed）
0.129