IngredientID 27981

Notoginseoside fe

C47H80O17

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27981
Core Entity Id: 34287
Source Entity Count: 1
Preferred Name: Notoginseoside fe
Name En
Pubchem Id: 137705378
Smiles Canonical: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)C
Molecular Formula: C47H80O17
Molecular Weight: 917.1400
Inchikey: MYBAONSAUGZRAX-UBQYYSLZSA-N
Inchi: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,44-,45+,46+,47-/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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)C
Cas Id: 88105-29-7
Ob Score: 5.0079
Mol Logp: 0.6123
Num H Donors: 11
Num H Acceptors: 17
Num Rotatable Bonds: 13
Drug Likeness: 0.0890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Notoginseoside Fe

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside Fe

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside Fe

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Notoginsenoside fe

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Notoginsenoside fe

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginseoside Fe

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Notoginseoside Fe

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginseoside Fe

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Notoginseoside fe

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginseoside fe

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

notoginsenoside Fe

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

88105-29-7

Role

alias

Source

HERB_v2

Preferred

Name

88105-29-7

Role

alias

Source

itcmdb_public

Preferred

Name

AC-34769

Role

alias

Source

itcmdb_public

Preferred

Name

AC-34769

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030526185

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030526185

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:189915

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:189915

Role

alias

Source

HERB_v2

Preferred

Name

CS-4165

Role

alias

Source

itcmdb_public

Preferred

Name

CS-4165

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201316004

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201316004

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0046

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0046

Role

alias

Source

HERB_v2

Preferred

Name

ginsenoside C-Mc1

Role

alias

Source

itcmdb_public

Preferred

Name

ginsenoside C-Mc1

Role

alias

Source

HERB_v2

Preferred

Name

ginsenoside mb

Role

alias

Source

HERB_v2

Preferred

Name

ginsenoside mb

Role

alias

Source

itcmdb_public

Preferred

Name

notoginsenoside fe

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Notoginsenoside Fe88105-29-7AC-34769AKOS030526185CHEBI:189915CS-4165DTXSID201316004HY-N0046ginsenoside C-Mc1ginsenoside mb

Cross References

Trusted external identifiers retained for this final record.

Cas

88105-29-7

Herb

HBIN037429HBIN037452

Tcmid

15815

Tcmsp

MOL006727MOL012674

Sym Map

SMIT08295SMIT13412SMIT16938

Pub Chem

1377053787315787690657714

Tcmbank

TCMBANKIN026675TCMBANKIN043534

Etcm Ingredient

Notoginseoside Fenotoginsenoside Fe

Itcmdb Generated

ITX-INGREDIENT-985469D9D930ITX-INGREDIENT-E8D69F1E9C45

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,44-,45+,46+,47-/m0/s1

Mol Wt

917.1400000000007

Cas Id

88105-29-7

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)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)C

Mol Log P

0.612300000000005

Version

v1,v2

In Ch Ikey

MYBAONSAUGZRAX-UBQYYSLZSA-N

Ob Score

5.0078809965.0078815.008

Suppress

Mol2 Path

/TCM_database/2007_3d_all/15824.mol2

Reference

4647, 5525

Num Hdonors

Drug Likeness

0.089

Num Hacceptors

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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)C

Molecule Weight

917.27

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)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)C

Herb Alias Names

88105-29-7ginsenoside mbginsenoside C-Mc1CHEBI:189915DTXSID201316004HY-N0046AKOS030526185CS-4165AC-34769

Molecular Weight

916.540

Molecular Weight

917.13

Molecule Formula

C47H80O17

Molecular Formula

C47H80O17

Molecular Formula

C47H80O17

Molecular Formula

C47H80O17

Num Rotatable Bonds

Link Ingredient Id

8295.0

Fda Maximum Daily Dose (Fdamdd)

0.0050.018

Quantitative Estimate Of Drug Likeness（Qed）

0.089