IngredientID 11418

Aristoloside

C23H21NO13

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11418
Core Entity Id: 15859
Source Entity Count: 1
Preferred Name: Aristoloside
Name En
Pubchem Id: 128576
Smiles Canonical: COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C23H21NO13
Molecular Weight: 519.4150
Inchikey: GMKHAVDYTAXBIY-BSTKLLGTSA-N
Inchi: InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1
Isomeric Smiles: COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id: 84014-70-0
Ob Score: 3.8650
Mol Logp: 0.5154
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.1710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aristoloside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aristoloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aristoloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aristoloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aristoloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aristoloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

关木通

Role

TCM_name

Source

TCMBank

Preferred

Name

GUAN MU TONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Manchurian Dutchmanspipe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

10-(Hexopyranosyloxy)-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylato

Role

alias

Source

HERB_v2

Preferred

Name

10-(Hexopyranosyloxy)-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylato

Role

alias

Source

itcmdb_public

Preferred

Name

8-methoxy-6-nitro-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

8-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

84014-70-0

Role

alias

Source

itcmdb_public

Preferred

Name

84014-70-0

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001004297

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001004297

Role

alias

Source

itcmdb_public

Preferred

Name

Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-(beta-D-glucopyranosyloxy)-8-methoxy-6-nitro-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-(beta-D-glucopyranosyloxy)-8-methoxy-6-nitro-

Role

alias

Source

HERB_v2

Preferred

Name

aristoloside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

关木通GUAN MU TONGManchurian Dutchmanspipe10-(Hexopyranosyloxy)-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylato8-methoxy-6-nitro-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid8-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid84014-70-0DTXSID001004297Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-(beta-D-glucopyranosyloxy)-8-methoxy-6-nitro-

Cross References

Trusted external identifiers retained for this final record.

Cas

84014-70-0

Herb

HBIN016829

Npass

NPC261836

Tcmid

1725

Tcmsp

MOL010802

Sym Map

SMIT11792

Tcm Id

6651

Pub Chem

128576

Tcmbank

TCMBANKIN049956

Etcm Ingredient

Aristoloside

Itcmdb Generated

ITX-INGREDIENT-89CDDA328B6F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1

Mol Wt

519.4150000000003

Cas Id

84014-70-0

Mol Log P

0.5153999999999996

Version

v1,v2

In Ch Ikey

GMKHAVDYTAXBIY-BSTKLLGTSA-N

Ob Score

3.8653.8650933.865093461

Suppress

Tcm Name

关木通

Tcm Name2

GUAN MU TONG

Mol2 Path

/TCM_database/2007_3d_all/01725.mol2

Reference

660, 4706

Num Hdonors

Tcm Name En

Manchurian Dutchmanspipe

Drug Likeness

0.171

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Molecule Weight

519.45

Canonical Smiles

COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

84014-70-08-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acidPhenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-(beta-D-glucopyranosyloxy)-8-methoxy-6-nitro-8-methoxy-6-nitro-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acidDTXSID00100429710-(Hexopyranosyloxy)-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylato

Molecular Weight

519.100

Molecular Weight

519.41

Molecular Formula

C23H21NO13

Molecular Formula

C23H21NO13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.146

Quantitative Estimate Of Drug Likeness（Qed）

0.171