IngredientID 27982

Notoginsenoside g

C48H80O19

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27982
Core Entity Id: 34288
Source Entity Count: 1
Preferred Name: Notoginsenoside g
Name En
Pubchem Id: 10350931
Smiles Canonical: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
Molecular Formula: C48H80O19
Molecular Weight: 961.1490
Inchikey: BJTRHGSEMPBIPZ-XZNKTVAQSA-N
Inchi: InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
Isomeric Smiles: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[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)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
Cas Id
Ob Score
Mol Logp: -1.1359
Num H Donors: 13
Num H Acceptors: 19
Num Rotatable Bonds: 13
Drug Likeness: 0.0970
Polar Surface Area: 318.0000
Molecular Volume: 661.0000
Alogp: -1.0000

Names

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

Name

Notoginsenoside G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Notoginsenoside G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Notoginsenoside g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

notoginsenoside g

Role

preferred

Source

TCMBank

Preferred

Yes

Name

193976-63-5

Role

alias

Source

HERB_v2

Preferred

Name

193976-63-5

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801316426

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801316426

Role

alias

Source

itcmdb_public

Preferred

Name

notoginsenosiede G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

193976-63-5DTXSID801316426notoginsenosiede G

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037430

Tcmid

15816

Sym Map

SMIT16939

Pub Chem

1035093185118596

Tcmbank

TCMBANKIN043634TCMBANKIN008941

Etcm Ingredient

Notoginsenoside Gnotoginsenosiede G

Itcmdb Generated

ITX-INGREDIENT-F5656CA34385ITX-INGREDIENT-3E3A1E7B1498ITX-INGREDIENT-6A39CE96DB7B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1

Mol Wt

961.1490000000008

Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

37 Flag

C Count

Mol Log P

-1.135899999999993

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BJTRHGSEMPBIPZ-XZNKTVAQSA-N

Suppress

Tcm Name

三七

Mol2 Path

/TCM_database/2007_3d_all/15825.mol2

Reference

4139, 4647

Num Hdonors

Tcm Name En

Panax notoginseng

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.097

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([C@H](C=C4[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)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C

Num H Acceptors

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

Herb Alias Names

193976-63-5DTXSID801316426

Molecular Weight

960.530

Molecular Volume

661

Molecular Weight

961.1 g/mol

Molecular Formula

C48H80O19

Molecular Formula

C48H80O19

Molecular Formula

C48H80O19

Num Rotatable Bonds

Molecular Polar Surface Area

318

Fda Maximum Daily Dose (Fdamdd)

0.041

Quantitative Estimate Of Drug Likeness（Qed）

0.097