IngredientID 9560

Aconine

C25H41NO9

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9560
Core Entity Id: 13795
Source Entity Count: 1
Preferred Name: Aconine
Name En
Pubchem Id: 102004920
Smiles Canonical: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC
Molecular Formula: C25H41NO9
Molecular Weight: 499.6010
Inchikey: SQMGCPHFHQGPIF-JIOYIOPFSA-N
Inchi: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
Isomeric Smiles: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
Cas Id
Ob Score: 7.9980
Mol Logp: -1.7874
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.2850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Stock1N-53073

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aconine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aconine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aconine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aconine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

STOCK1N-53073

Role

preferred

Source

TCMBank

Preferred

Yes

Name

STOCK1N-53073

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stock1N-53073

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stock1n-53073

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stock1n-53073

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aconine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

Role

alias

Source

HERB_v2

Preferred

Name

(3b)-Solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-4))-b-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

1ST157891

Role

alias

Source

HERB_v2

Preferred

Name

1ST157891

Role

alias

Source

itcmdb_public

Preferred

Name

20562-03-2

Role

alias

Source

TCMBank

Preferred

Name

5-21-06-00310 (Beilstein Handbook Reference)

Role

alias

Source

HERB_v2

Preferred

Name

5-21-06-00310 (Beilstein Handbook Reference)

Role

alias

Source

itcmdb_public

Preferred

Name

509-20-6

Role

alias

Source

HERB_v2

Preferred

Name

509-20-6

Role

alias

Source

itcmdb_public

Preferred

Name

AC-20170

Role

alias

Source

TCMBank

Preferred

Name

ACONINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

ACONINE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015965211

Role

alias

Source

TCMBank

Preferred

Name

AKOS030503721

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030503721

Role

alias

Source

HERB_v2

Preferred

Name

Aconine

Role

alias

Source

itcmdb_public

Preferred

Name

Aconine

Role

alias

Source

HERB_v2

Preferred

Name

Ambap20562-03-2

Role

alias

Source

TCMBank

Preferred

Name

BC216164

Role

alias

Source

TCMBank

Preferred

Name

BRN 0060864

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 0060864

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132639

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132639

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2288884

Role

alias

Source

TCMBank

Preferred

Name

CS-3591

Role

alias

Source

HERB_v2

Preferred

Name

CS-3591

Role

alias

Source

itcmdb_public

Preferred

Name

GNS9EEX31X

Role

alias

Source

itcmdb_public

Preferred

Name

GNS9EEX31X

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0277

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0277

Role

alias

Source

itcmdb_public

Preferred

Name

Jesaconine

Role

alias

Source

itcmdb_public

Preferred

Name

Jesaconine

Role

alias

Source

HERB_v2

Preferred

Name

MFCD09039102

Role

alias

Source

TCMBank

Preferred

Name

NS00094332

Role

alias

Source

HERB_v2

Preferred

Name

NS00094332

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1643263

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1643263

Role

alias

Source

HERB_v2

Preferred

Name

SQMGCPHFHQGPIF-JIOYIOPFSA-N

Role

alias

Source

HERB_v2

Preferred

Name

SQMGCPHFHQGPIF-JIOYIOPFSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-GNS9EEX31X

Role

alias

Source

HERB_v2

Preferred

Name

UNII-GNS9EEX31X

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC245190581

Role

alias

Source

TCMBank

Preferred

Name

a-Chaconine

Role

alias

Source

TCMBank

Preferred

Name

aconine

Role

alias

Source

TCMBank

Preferred

Name

alpha-Chaconine

Role

alias

Source

TCMBank

Preferred

Name

alpha-Chaconine with HPLC

Role

alias

Source

TCMBank

Preferred

Name

b-D-Glucopyranoside, (3b)-solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1?2)-O-[6-deoxy-a-L-mannopyranosyl-(1?4)]-

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Stock1N-53073(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol(3b)-Solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-4))-b-D-glucopyranoside1ST15789120562-03-25-21-06-00310 (Beilstein Handbook Reference)509-20-6AC-20170ACONINE [MI]AKOS015965211AKOS030503721Ambap20562-03-2BC216164BRN 0060864CHEBI:132639CHEMBL2288884CS-3591GNS9EEX31XHY-N0277JesaconineMFCD09039102NS00094332SCHEMBL1643263SQMGCPHFHQGPIF-JIOYIOPFSA-NUNII-GNS9EEX31XZINC245190581a-Chaconinealpha-Chaconinealpha-Chaconine with HPLCb-D-Glucopyranoside, (3b)-solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1?2)-O-[6-deoxy-a-L-mannopyranosyl-(1?4)]-

Cross References

Trusted external identifiers retained for this final record.

Cas

509-20-6

Herb

HBIN014572HBIN044964

Npass

NPC210875

Tcmid

23512

Tcmsp

MOL002435

Sym Map

SMIT04671SMIT18380

Tcm Id

192827198

Pub Chem

10200492011969787122173269131674266137706549146159044164016532005481341776144656223717731297835848998135881

Tcmbank

TCMBANKIN005529TCMBANKIN012538

Etcm Ingredient

AconineSTOCK1N-53073

Itcmdb Generated

ITX-INGREDIENT-4A18606EC010ITX-INGREDIENT-82C9F97A8E1F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1

Mol Wt

499.6010000000003

Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC

Mol Log P

-1.787399999999993

Version

v1,v2

In Ch Ikey

SQMGCPHFHQGPIF-JIOYIOPFSA-NSQMGCPHFHQGPIF-UUKFDUHUSA-N

Ob Score

7.9987.9983978017.998398

Suppress

Num Hdonors

Drug Likeness

0.285

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COCCCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

Molecule Weight

499.67

Canonical Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC

Herb Alias Names

509-20-6JesaconineSCHEMBL1643263CHEBI:132639SQMGCPHFHQGPIF-JIOYIOPFSA-NHY-N0277CS-35911ST157891NS00094332

Molecular Weight

499.280

Molecular Weight

499.59499.6 g/mol

Molecular Formula

C25H41NO9

Molecular Formula

C25H41NO9

Molecular Formula

C25H41NO9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8780.947

Quantitative Estimate Of Drug Likeness（Qed）

0.285