ITCMDBv1
IngredientID 13

20(r)-ginsenoside-rg2

C42H72O13

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13
Core Entity Id
138
Source Entity Count
1
Preferred Name
20(r)-ginsenoside-rg2
Name En
Pubchem Id
122173225
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[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H]) ([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]5([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C @]([H])(O[H])[C@@]6([H])O[H])[C@]6([H])O[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C42H72O13
Molecular Weight
785.0250
Inchikey
AGBCLJAHARWNLA-LSLFAQIYSA-N
Inchi
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37+,39+,40-,41+,42+/m0/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@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@H]3C([C@@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
Cas Id
80952-72-3
Ob Score
10.0920
Mol Logp
2.1474
Num H Donors
9
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.1210
Polar Surface Area
219.0000
Molecular Volume
566.0000
Alogp
2.0000

Names

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

Name
20(S)-Ginsenoside-Rh1_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
20-(R)-Ginsenoside-Rg2_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
20(R)-ginsenoside Rg2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20(S)-Ginsenoside-Rh1_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20(S)-Ginsenoside-Rh1_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20(r)-ginsenoside-rg2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20(s)-ginsenoside-rh1_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20(s)-ginsenoside-rh1_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-(R)-Ginsenoside-Rg2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-(R)-Ginsenoside-Rg2_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-(R)-Ginsenoside-Rg2_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-(r)-ginsenoside-rg2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-(r)-ginsenoside-rg2_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-(r)-ginsenoside-rg2_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20r -ginsenoside-rg2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参;西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng;American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ss,6a,12ss,20R)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ss,6a,12ss,20R)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)Ginsenoside Rg2
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)Ginsenoside Rg2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(R)-Ginsenoside Rg2
Role
alias
Source
HERB_v2
Preferred
No
Name
20(R)-ginsenoside Rg2_qt
Role
alias
Source
TCMBank
Preferred
No
Name
20(R)-ginsenoside Rg2_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
20-(R)-Ginsenoside-Rg2_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
20R-Ginsenoside Rg2
Role
alias
Source
itcmdb_public
Preferred
No
Name
80952-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
80952-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34690
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34690
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS027251122
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027251122
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3357159
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3357159
Role
alias
Source
HERB_v2
Preferred
No
Name
GF VII
Role
alias
Source
itcmdb_public
Preferred
No
Name
GF VII
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2039
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2039
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20(S)-Ginsenoside-Rh1_Qt20-(R)-Ginsenoside-Rg2_Qt20(R)-ginsenoside Rg220-(R)-Ginsenoside-Rg220r -ginsenoside-rg2人参;西洋参REN SHEN;XI YANG SHENGinseng;American Ginseng(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol(3ss,6a,12ss,20R)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranoside(S)Ginsenoside Rg220(R)-ginsenoside Rg2_qt20R-Ginsenoside Rg280952-72-3AC-34690AKOS027251122CHEMBL3357159GF VIIHY-N2039

Cross References

Trusted external identifiers retained for this final record.

Cas
80952-72-3
Herb
HBIN003453HBIN003455HBIN003456HBIN003506
Npass
NPC211879
Tcmid
25709
Tcmsp
MOL005282MOL005286MOL011449MOL011450
Sym Map
SMIT07065SMIT07068SMIT12346SMIT12347SMIT18943
Tcm Id
8776
Pub Chem
1221732251231344301291231813468842614615981515472398044202121468876797375573975412551
Tcmbank
TCMBANKIN004986TCMBANKIN011856TCMBANKIN029622TCMBANKIN034097TCMBANKIN051291TCMBANKIN060182
Etcm Ingredient
20(R)-ginsenoside Rg220(r)-ginsenoside,rg220-(R)-Ginsenoside-Rg2
Itcmdb Generated
ITX-INGREDIENT-33BEED47FDA7ITX-INGREDIENT-8946EC9A474EITX-INGREDIENT-AA143F392A13ITX-INGREDIENT-F20CEF790916ITX-INGREDIENT-FC0216362474

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2
In Ch I
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37+,39+,40-,41+,42+/m0/s1InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+/m0/s1
Mol Wt
785.0250000000004
Cas Id
80952-72-3
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[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H]) ([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]5([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C @]([H])(O[H])[C@@]6([H])O[H])[C@]6([H])O[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([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@@](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])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H]) [C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
37 Flag
37
C Count
42
Mol Log P
2.147400000000004
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AGBCLJAHARWNLA-LSLFAQIYSA-NAGBCLJAHARWNLA-RPNKVCLTSA-N
Ob Score
10.09210.09229610.0922964720.12720.12704420.127044188.3168908149.2399.2394049079.239405
Suppress
01
Tcm Name
三七人参;西洋参
Tcm Name2
REN SHEN;XI YANG SHEN
Mol2 Path
/TCM_database/2003_3d_all/3372.mol2/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/20(R)-Ginsenoside Rg2.mol2
Reference
2
Num Hdonors
9
Tcm Name En
Ginseng;American Ginseng Panax notoginseng
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Num H Donors
9
Drug Likeness
0.121
Num Hacceptors
13
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
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@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@H]3C([C@@H](CC6)O)(C)C)C)C)CO)O)O)O)O)OC[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@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
Molecule Weight
476.82785.14
Num H Acceptors
13
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
Molecular Weight
784.500
Molecular Volume
566
Molecular Weight
785785 g/mol785.01
Molecule Formula
C42H72O13
Molecular Formula
C42H72O13
Molecular Formula
C42H72O13
Molecular Formula
C42H72O13
Num Rotatable Bonds
9
Link Ingredient Id
12346.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
219
Fda Maximum Daily Dose (Fdamdd)
0.0150.0230.032
Quantitative Estimate Of Drug Likeness（Qed）
0.121