IngredientID 12707

Bikhaconitine

C36H51NO11

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12707
Core Entity Id: 17294
Source Entity Count: 1
Preferred Name: Bikhaconitine
Name En
Pubchem Id: 441713
Smiles Canonical: CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC
Molecular Formula: C36H51NO11
Molecular Weight: 673.8000
Inchikey: CYIFGHJXUWZGSW-GRXCUHEDSA-N
Inchi: InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
Isomeric Smiles: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC
Cas Id
Ob Score
Mol Logp: 2.7237
Num H Donors: 1
Num H Acceptors: 12
Num Rotatable Bonds: 11
Drug Likeness: 0.3470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bikhaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bikhaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bikhaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6078-26-8

Role

alias

Source

HERB_v2

Preferred

Name

6078-26-8

Role

alias

Source

itcmdb_public

Preferred

Name

7QNI6S7YMR

Role

alias

Source

itcmdb_public

Preferred

Name

7QNI6S7YMR

Role

alias

Source

HERB_v2

Preferred

Name

Acetylveratroylbikhaconine

Role

alias

Source

itcmdb_public

Preferred

Name

Acetylveratroylbikhaconine

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

BIKHACONITINE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

BIKHACONITINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

C08664

Role

alias

Source

HERB_v2

Preferred

Name

C08664

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7QNI6S7YMR

Role

alias

Source

HERB_v2

Preferred

Name

UNII-7QNI6S7YMR

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

6078-26-87QNI6S7YMRAcetylveratroylbikhaconineAconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-BIKHACONITINE [MI]C08664UNII-7QNI6S7YMR[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018505

Npass

NPC115328

Tcmid

2372

Pub Chem

441713

Tcmbank

TCMBANKIN034039

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1

Mol Wt

673.8000000000002

Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC

Mol Log P

2.723700000000002

In Ch Ikey

CYIFGHJXUWZGSW-GRXCUHEDSA-N

Num Hdonors

Drug Likeness

0.347

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC

Canonical Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC

Herb Alias Names

6078-26-8AcetylveratroylbikhaconineUNII-7QNI6S7YMR7QNI6S7YMR[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoateAconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-BIKHACONITINE [MI]C08664((1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) 3,4-dimethoxybenzoate

Molecular Weight

673.8 g/mol

Molecular Formula

C36H51NO11

Molecular Formula

C36H51NO11

Num Rotatable Bonds