IngredientID 23594

Nicotiflorin

C27H30O15

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 1Target: 6Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23594
Core Entity Id: 29411
Source Entity Count: 1
Preferred Name: Nicotiflorin
Name En
Pubchem Id: 122173234
Smiles Canonical: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Inchi: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Cas Id
Ob Score: 3.6370
Mol Logp: -1.3927
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1590
Polar Surface Area: 245.0000
Molecular Volume: 359.0000
Alogp: -1.0000

Names

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

Name

Nicotiflorin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-3-rutinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3-rutinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nicotiflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Nicotiflorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Nicotiflorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nicotiflorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

kaempferol 3-rutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol 3-rutinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

nicotiflorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

异株荨麻

Role

TCM_name

Source

TCMBank

Preferred

Name

无刺番麻;异株荨麻;刺蒺藜

Role

TCM_name

Source

TCMBank

Preferred

Name

枳壳

Role

TCM_name

Source

TCMBank

Preferred

Name

WU CI FAN MA;YI ZHU QIAN MA;CI JI LI;BI MA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

YI ZHU QIAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dioecious Nettle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Spineless Agave ;Dioecious NettIe;Puncturevine Caltrap ;Castorbean Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

ZHI KE

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17650-84-9

Role

alias

Source

itcmdb_public

Preferred

Name

17650-84-9

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-O-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3-Rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3-Rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-O-beta-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-beta-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-O-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12111734

Role

alias

Source

SymMap_v2

Preferred

Name

NICOTIFLOROSIDE

Role

alias

Source

HERB_v2

Preferred

Name

NICOTIFLOROSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Nicotiflorin

Role

alias

Source

HERB_v2

Preferred

Name

Nicotiflorin

Role

alias

Source

itcmdb_public

Preferred

Name

Nicotiflorine

Role

alias

Source

itcmdb_public

Preferred

Name

Nicotiflorine

Role

alias

Source

HERB_v2

Preferred

Name

Nictoflorin

Role

alias

Source

HERB_v2

Preferred

Name

Nictoflorin

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol3-rutinoside

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Kaempferol-3-rutinosidekaempferol 3-rutinoside异株荨麻无刺番麻;异株荨麻;刺蒺藜枳壳WU CI FAN MA;YI ZHU QIAN MA;CI JI LI;BI MA YEYI ZHU QIAN MADioecious NettleSpineless Agave ;Dioecious NettIe;Puncturevine Caltrap ;Castorbean LeafZHI KE17650-84-9Kaempferol 3-O-rutinosideKaempferol-3-O-beta-rutinosideKaempferol-3-O-rutinosideLMPK12111734NICOTIFLOROSIDENicotiflorineNictoflorinkaempferol3-rutinoside5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

17650-84-9

Herb

HBIN031935HBIN036903

Npass

NPC181465NPC219470

Tcmid

1551625566329013610639017390293975840215

Tcmsp

MOL002693

Sym Map

SMIT00514

Tcm Id

2318

Pub Chem

1221732345318767

Tcmbank

TCMBANKIN005978TCMBANKIN034904TCMBANKIN041110TCMBANKIN056293

Etcm Ingredient

Kaempferol-3-rutinosidekaempferol 3-rutinosidekaempferol,3-rutinosidenicotiflorin

Itcmdb Generated

ITX-INGREDIENT-20C1D0439BB0ITX-INGREDIENT-5A094531C0A4ITX-INGREDIENT-5E675473DB8FITX-INGREDIENT-7981FB486295ITX-INGREDIENT-7EEC7799AB1CITX-INGREDIENT-BB82D5976EEAITX-INGREDIENT-EE2FAF444290

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

-1

In Ch I

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Mol Wt

594.5220000000005

Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])[C@]([H])(C([H])([H])[H])O[C@]([H])([C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@@]4([H])O[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])( O[H])[C@]4([H])O[H])C5=O)c5c(O[H])c1[H]c1([H])c(O[H])c(C(=O)C(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O3)O2)=C(c4c([ H])c([H])c(O[H])c([H])c4[H])O5)c5c([H])c1O[H]

37 Flag

C Count

Mol Log P

-1.3927

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RTATXGUCZHCSNG-QHWHWDPRSA-N

Ob Score

3.6373.637114724

Suppress

Tcm Name

异株荨麻无刺番麻;异株荨麻;刺蒺藜枳壳

Tcm Name2

WU CI FAN MA;YI ZHU QIAN MA;CI JI LI;BI MA YEYI ZHU QIAN MA

Mol2 Path

/TCM_database/2003_3d_all/4669.mol2/TCM_database/2007_3d_all/15525.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/kaempferol 3-rutinoside.mol2

Reference

6, 660, 2431, 3014, 3080,4464, 52396660

Num Hdonors

Tcm Name En

Dioecious NettleSpineless Agave ;Dioecious NettIe;Puncturevine Caltrap ;Castorbean LeafZHI KE

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.159

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

Molecule Weight

594.57

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

Herb Alias Names

Nicotiflorin17650-84-9Kaempferol-3-O-rutinosideNictoflorinNICOTIFLOROSIDEKaempferol 3-RutinosideNicotiflorineKaempferol-3-O-beta-rutinosideKaempferol 3-O-rutinoside

Molecular Weight

594.160

Molecular Volume

359

Molecular Weight

594.5 g/mol595

Molecule Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.0040.007

Quantitative Estimate Of Drug Likeness（Qed）

0.159