IngredientID 40153

20(r)-ginsenoside-rh2

C36H62O8

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Herb: 6Ingredient: 1Target: 4Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40153
Core Entity Id: 80690
Source Entity Count: 1
Preferred Name: 20(r)-ginsenoside-rh2
Name En
Pubchem Id: 54580480
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])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([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[H]
Molecular Formula: C36H62O8
Molecular Weight: 622.8840
Inchikey: CKUVNOCSBYYHIS-SUEBGMEDSA-N
Inchi: InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/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)C)O)C)O)C
Cas Id: 112246-15-8
Ob Score: 29.6920
Mol Logp: 4.3248
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 7
Drug Likeness: 0.1820
Polar Surface Area: 140.0000
Molecular Volume: 463.0000
Alogp: 4.0000

Names

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

Name

20(R)-Ginsenoside-Rh2_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

20(R)-Ginsenoside-Rh2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

20(R)-Ginsenoside-Rh2_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

20(r)-ginsenoside,rh2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

20(r)-ginsenoside-rh2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

20(r)-ginsenoside-rh2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

20(r)-ginsenoside-rh2_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

20-(R)-ginsenoside Rh2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

20-(R)-ginsenoside Rh2_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

20-(r)-ginsenoside rh2_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Panax notoginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(R)Ginsenoside-Rh2

Role

alias

Source

itcmdb_public

Preferred

Name

(R)Ginsenoside-Rh2

Role

alias

Source

HERB_v2

Preferred

Name

112246-15-8

Role

alias

Source

itcmdb_public

Preferred

Name

112246-15-8

Role

alias

Source

HERB_v2

Preferred

Name

20(R)-Ginsenoside

Role

alias

Source

HERB_v2

Preferred

Name

20(R)-Ginsenoside

Role

alias

Source

itcmdb_public

Preferred

Name

20(R)-Ginsenoside Rh2

Role

alias

Source

HERB_v2

Preferred

Name

20(R)-Ginsenoside Rh2

Role

alias

Source

itcmdb_public

Preferred

Name

20(R)-Ginsenoside-Rh2

Role

alias

Source

TCMBank

Preferred

Name

BDBM50023450

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50023450

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1783835

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1783835

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1401

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1401

Role

alias

Source

HERB_v2

Preferred

Name

MFCD22200425

Role

alias

Source

HERB_v2

Preferred

Name

MFCD22200425

Role

alias

Source

itcmdb_public

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.化瘀止血药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

stasis-resolving hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

20(R)-Ginsenoside-Rh2_Qt20(r)-ginsenoside,rh220-(R)-ginsenoside Rh220-(R)-ginsenoside Rh2_qt三七人参REN SHENGinsengPanax notoginseng(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(R)Ginsenoside-Rh2112246-15-820(R)-Ginsenoside20(R)-Ginsenoside Rh2BDBM50023450CHEMBL1783835HY-N1401MFCD222004257.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

112246-15-8

Herb

HBIN003463HBIN003464HBIN003465HBIN003466

Npass

NPC4831

Tcmid

8435

Tcmsp

MOL011043MOL011044MOL012632MOL012633

Sym Map

SMIT11998SMIT11999SMIT13371SMIT13372SMIT15578

Pub Chem

54580480

Tcmbank

TCMBANKIN003379TCMBANKIN006333TCMBANKIN007235TCMBANKIN019232TCMBANKIN058864

Etcm Ingredient

20(R)-Ginsenoside Rh220(R)-Ginsenoside-Rh220(r)-ginsenoside,rh220-(R)-ginsenoside Rh2

Itcmdb Generated

ITX-INGREDIENT-2E2D94CCD6CFITX-INGREDIENT-36E7A1C65763ITX-INGREDIENT-483CF7A4F2FEITX-INGREDIENT-51B771BA9C16ITX-INGREDIENT-5DB98151EDAAITX-INGREDIENT-78FBC6B054E3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1

Mol Wt

622.8840000000004

Cas Id

112246-15-8

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[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])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([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[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])C([H])([H])\C([H])=C(/C([H])([H])[H])\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])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([ H])(C([H])([H])O[H])O5CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C

37 Flag

C Count

Mol Log P

4.324800000000005

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CKUVNOCSBYYHIS-SUEBGMEDSA-N

Ob Score

29.69229.69203729.692037476.5436.5431976.543197059

Suppress

Tcm Name

三七人参

Tcm Name2

REN SHEN

Mol2 Path

/TCM_database/2003_3d_all/3357.mol2/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/20(R)-Ginsenoside Rh2.mol2

Reference

2, 1615, 1616, 1617, 1618

Num Hdonors

Tcm Name En

GinsengPanax notoginseng

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.182

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

stasis-resolving hemostatic 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)C)O)C)O)C

Molecule Weight

460.82622.98

Num H Acceptors

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C

Herb Alias Names

20(R)-Ginsenoside Rh2112246-15-820(R)-GinsenosideCHEMBL1783835MFCD22200425(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(R)Ginsenoside-Rh2(2R,3R,4S,5S,6R)-2-(((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triolHY-N1401BDBM50023450

Molecular Weight

622.440

Molecular Volume

463

Molecular Weight

460.82622.87622.87g/mol623

Molecule Formula

C36H62O8

Molecular Formula

C36H62O8

Molecular Formula

C36H62O8

Molecular Formula

C36H62O8

Num Rotatable Bonds

Link Ingredient Id

11998.0

Num Rotatable Bonds

Molecular Polar Surface Area

140

Fda Maximum Daily Dose (Fdamdd)

0.0330.0400.1890.376

Quantitative Estimate Of Drug Likeness（Qed）

0.182