IngredientID 11421

Aristoloterpenate

C32H31NO8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11421
Core Entity Id: 15862
Source Entity Count: 1
Preferred Name: Aristoloterpenate
Name En
Pubchem Id: 10507017
Smiles Canonical: [C@]1([H])(OC(=O)c2c([H])c3c(OC([H])([H])O3)c(c4c(c(OC([H])([H])[H])c([H])c([H])c4[H])c([H])c5[N+]([O-])=O)c25)\C([H])=C(/C([H])=O)\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([ H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]
Molecular Formula: C32H31NO8
Molecular Weight: 557.5990
Inchikey: CNCKKGCRDGSHDH-RKTZXBDWSA-N
Inchi: InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1
Isomeric Smiles: C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O
Cas Id
Ob Score: 7.7410
Mol Logp: 7.1459
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.0810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aristoloterpenate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aristoloterpenate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aristoloterpenate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aristoloterpenate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aristoloterpenate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

绵毛马兜铃

Role

TCM_name

Source

TCMBank

Preferred

Name

MIAN MAO MA DOU LING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wooly Dutchmanspipe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Aristoloterpenate-III

Role

alias

Source

itcmdb_public

Preferred

Name

Aristoloterpenate-III

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL508460

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL508460

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Aristoloterpenate III

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

aristoloterpenate iii

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

绵毛马兜铃MIAN MAO MA DOU LINGWooly Dutchmanspipe((1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylateAristoloterpenate-IIICHEMBL508460[(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylateAristoloterpenate III

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016831HBIN016836

Npass

NPC124658

Tcmid

17261727

Tcmsp

MOL005637

Sym Map

SMIT07363

Pub Chem

10507017

Tcmbank

TCMBANKIN050694TCMBANKIN042758

Etcm Ingredient

AristoloterpenateAristoloterpenate III

Itcmdb Generated

ITX-INGREDIENT-240C70B85AE3ITX-INGREDIENT-3249DE259BAEITX-INGREDIENT-96DDD584F725

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1

Mol Wt

557.5990000000004

Smiles

[C@]1([H])(OC(=O)c2c([H])c3c(OC([H])([H])O3)c(c4c(c(OC([H])([H])[H])c([H])c([H])c4[H])c([H])c5[N+]([O-])=O)c25)\C([H])=C(/C([H])=O)\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([ H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]

Mol Log P

7.145900000000005

Version

v1,v2

In Ch Ikey

CNCKKGCRDGSHDH-RKTZXBDWSA-N

Ob Score

7.7417.741034446

Suppress

Tcm Name

绵毛马兜铃

Tcm Name2

MIAN MAO MA DOU LING

Mol2 Path

/TCM_database/2003_3d_all/608.mol2

Reference

358, 3026

Num Hdonors

Tcm Name En

Wooly Dutchmanspipe

Drug Likeness

0.081

Num Hacceptors

Isomeric Smiles

C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O

Molecule Weight

557.64

Canonical Smiles

CC1=CCCC(=CC(CC(=CCC1)C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)C=O

Herb Alias Names

Aristoloterpenate-III((1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate[(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylateCHEMBL508460

Molecular Weight

557.200

Molecular Weight

557.6 g/mol

Molecular Formula

C32H31NO8

Molecular Formula

C32H31NO8

Molecular Formula

C32H31NO8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.979

Quantitative Estimate Of Drug Likeness（Qed）

0.081