IngredientID 27980

Notoginsenoside fc

C58H98O26

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27980
Core Entity Id: 34286
Source Entity Count: 1
Preferred Name: Notoginsenoside fc
Name En
Pubchem Id: 131751615
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@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@ ]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])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])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H] )[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H]
Molecular Formula: C58H98O26
Molecular Weight: 1211.3960
Inchikey: XBGLCVZQMWKHFC-UHFFFAOYSA-N
Inchi: InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-53)82-50-45(73)37(65)28(63)22-76-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,55-,56+,57+,58-/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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C
Cas Id: 88100-04-3
Ob Score: 29.6920
Mol Logp: -3.1002
Num H Donors: 16
Num H Acceptors: 26
Num Rotatable Bonds: 17
Drug Likeness: 0.0510
Polar Surface Area: 416.0000
Molecular Volume: 815.0000
Alogp: -2.0000

Names

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

Name

Notoginsenoside Fc_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside Fc

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside Fc_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside Fc_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Notoginsenoside fc

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginsenoside fc

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Notoginsenoside fc_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Notoginsenoside fc_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

notoginsenoside Fc

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

notoginsenoside Fc

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

Panax notoginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

88122-52-5

Role

alias

Source

itcmdb_public

Preferred

Name

88122-52-5

Role

alias

Source

HERB_v2

Preferred

Name

AC-34758

Role

alias

Source

HERB_v2

Preferred

Name

AC-34758

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030530158

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030530158

Role

alias

Source

itcmdb_public

Preferred

Name

DA-56273

Role

alias

Source

HERB_v2

Preferred

Name

DA-56273

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301316021

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301316021

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2531

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2531

Role

alias

Source

itcmdb_public

Preferred

Name

MS-32053

Role

alias

Source

HERB_v2

Preferred

Name

MS-32053

Role

alias

Source

itcmdb_public

Preferred

Name

Notoginsenoside Fa_qt

Role

alias

Source

itcmdb_public

Preferred

Name

Notoginsenoside Fa_qt

Role

alias

Source

TCMBank

Preferred

Name

Notoginsenoside Fa_qt

Role

alias

Source

HERB_v2

Preferred

Name

NotoginsenosideFc

Role

alias

Source

HERB_v2

Preferred

Name

notoginsenoside-Fc

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.

Notoginsenoside Fc_Qt三七Panax notoginseng88122-52-5AC-34758AKOS030530158DA-56273DTXSID301316021HY-N2531MS-32053Notoginsenoside Fa_qtNotoginsenosideFcnotoginsenoside-Fc7.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

88100-04-3

Herb

HBIN037427HBIN037428

Npass

NPC217738

Tcmid

15814

Tcmsp

MOL006729MOL006730

Sym Map

SMIT08297SMIT08298

Pub Chem

13175161514616006675412556

Tcmbank

TCMBANKIN023801TCMBANKIN040373

Etcm Ingredient

notoginsenoside Fc

Itcmdb Generated

ITX-INGREDIENT-81B8B8FE2EDAITX-INGREDIENT-9E5F979D8646

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-53)82-50-45(73)37(65)28(63)22-76-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,55-,56+,57+,58-/m0/s1

Mol Wt

1211.396000000001

Cas Id

88100-04-3

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@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@ ]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])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])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H] )[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H]

37 Flag

C Count

Mol Log P

-3.100199999999988

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XBGLCVZQMWKHFC-NMQALWILSA-N

Ob Score

29.69229.69203729.692037477.1897.189389284

Suppress

Tcm Name

三七

Mol2 Path

/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/notoginsenoside Fc.mol2

Reference

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

0.051

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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C

Molecule Weight

1241.59460.82

Num H Acceptors

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C

Herb Alias Names

88122-52-5NotoginsenosideFcnotoginsenoside-FcDTXSID301316021HY-N2531AKOS030530158AC-34758DA-56273MS-32053

Molecular Weight

1210.630

Molecular Volume

815

Molecular Weight

12111241.41

Molecular Formula

C58H98O26

Molecular Formula

C58H98O26C59H100O27

Molecular Formula

C58H98O26C59H100O27

Num Rotatable Bonds

Molecular Polar Surface Area

416

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.051