IngredientID 29893

Picraconitine

C32H45NO10

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Experiment: 1Herb: 12Ingredient: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29893
Core Entity Id: 36410
Source Entity Count: 1
Preferred Name: Picraconitine
Name En
Pubchem Id: 102004487
Smiles Canonical: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Molecular Formula: C32H45NO10
Molecular Weight: 603.7090
Inchikey: DHJXZSFKLJCHLH-BMTFSNIDSA-N
Inchi: InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3
Isomeric Smiles: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Cas Id: 466-24-0
Ob Score: 12.8320
Mol Logp: 0.0773
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 8
Drug Likeness: 0.3000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Benzoylaconine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Benzoylaconine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Benzoylaconine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Benzoylaconine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzoylaconine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Benzoylaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Benzoylaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzoylaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Picraconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Picraconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

benzoylaconine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

picraconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

14-Benzoylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

14-Benzoylaconine

Role

alias

Source

HERB_v2

Preferred

Name

14-O-benzoylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

14-O-benzoylaconine

Role

alias

Source

HERB_v2

Preferred

Name

369U7A6HXD

Role

alias

Source

HERB_v2

Preferred

Name

369U7A6HXD

Role

alias

Source

itcmdb_public

Preferred

Name

466-24-0

Role

alias

Source

itcmdb_public

Preferred

Name

466-24-0

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0073066

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 0073066

Role

alias

Source

HERB_v2

Preferred

Name

Benzaconine

Role

alias

Source

itcmdb_public

Preferred

Name

Benzaconine

Role

alias

Source

HERB_v2

Preferred

Name

Benzoylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

Benzoylaconine

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132633

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132633

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2062825

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2062825

Role

alias

Source

itcmdb_public

Preferred

Name

Isaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

Isaconitine

Role

alias

Source

HERB_v2

Preferred

Name

Pikraconitin

Role

alias

Source

HERB_v2

Preferred

Name

Pikraconitin

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2977326

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2977326

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-369U7A6HXD

Role

alias

Source

HERB_v2

Preferred

Name

UNII-369U7A6HXD

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

aconine 14-benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

aconine 14-benzoate

Role

alias

Source

HERB_v2

Preferred

Name

aconine benzoate

Role

alias

Source

HERB_v2

Preferred

Name

aconine benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

benzoylaconine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

BenzoylaconineBenzoylaconitine(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate14-Benzoylaconine14-O-benzoylaconine369U7A6HXD466-24-0BRN 0073066BenzaconineCHEBI:132633CHEMBL2062825IsaconitinePikraconitinSCHEMBL2977326UNII-369U7A6HXD[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateaconine 14-benzoateaconine benzoate

Cross References

Trusted external identifiers retained for this final record.

Cas

466-24-0

Herb

HBIN017810HBIN017811HBIN039839

Tcmid

223133132

Tcmsp

MOL002408

Sym Map

SMIT00153

Tcm Id

1760192626367

Pub Chem

1020044871221732031316737981461589411555977420055771601554177177312478358486

Tcmbank

TCMBANKIN000822TCMBANKIN007197TCMBANKIN038860

Etcm Ingredient

Benzoylaconine

Itcmdb Generated

ITX-INGREDIENT-08EECA152F2B

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

In Ch I

InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1

Mol Wt

603.7090000000002

Cas Id

466-24-0

Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC

Mol Log P

0.07730000000000237

Version

v1,v2

In Ch Ikey

DHJXZSFKLJCHLH-BMTFSNIDSA-NDHJXZSFKLJCHLH-KYSNEVMMSA-NDHJXZSFKLJCHLH-UHFFFAOYSA-N

Ob Score

12.83212.83246212.83246239

Suppress

Mol2 Path

/TCM_database/2007_3d_all/02231.mol2

Reference

660

Num Hdonors

Drug Likeness

0.3

Num Hacceptors

Isomeric Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COCCCN1C[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]6OC(=O)C7=CC=CC=C7)([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]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

Molecule Weight

603.78

Canonical Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC

Herb Alias Names

466-24-0[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate14-Benzoylaconineaconine benzoate14-O-benzoylaconineCHEBI:132633SCHEMBL2977326CHEMBL2062825(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Molecular Weight

603.300

Molecular Weight

603.7603.7 g/mol

Molecule Formula

C32H45NO10|C32H45O10N

Molecular Formula

C32H45NO10

Molecular Formula

C32H45NO10

Molecular Formula

C32H45NO10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.106

Quantitative Estimate Of Drug Likeness（Qed）

0.300