IngredientID 13157

Bullatine c

C26H41NO7

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13157
Core Entity Id: 17793
Source Entity Count: 1
Preferred Name: Bullatine c
Name En
Pubchem Id: 101021575
Smiles Canonical: CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)O)COC
Molecular Formula: C26H41NO7
Molecular Weight: 479.6140
Inchikey: RVSYWRBZSPBTQV-SAMFGUHZSA-N
Inchi: InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m1/s1
Isomeric Smiles: CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC
Cas Id
Ob Score
Mol Logp: 1.0728
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.5460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bullatine C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bullatine C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bullatine c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bullatine c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bullatine c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1354-86-5

Role

alias

Source

itcmdb_public

Preferred

Name

1354-86-5

Role

alias

Source

HERB_v2

Preferred

Name

14-Acetylneoline

Role

alias

Source

itcmdb_public

Preferred

Name

14-Acetylneoline

Role

alias

Source

HERB_v2

Preferred

Name

14-acetylneoline

Role

alias

Source

TCMBank

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501318116

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501318116

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

1354-86-514-AcetylneolineAconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6alpha,14alpha,16beta)-DTXSID501318116[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019014

Npass

NPC277566

Tcmid

2739

Sym Map

SMIT14520

Tcm Id

21043210446071

Pub Chem

101021575165359516

Tcmbank

TCMBANKIN019857

Etcm Ingredient

Bullatine C

Itcmdb Generated

ITX-INGREDIENT-626F84A652F1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m1/s1

Mol Wt

479.6140000000003

Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)O)COC

Mol Log P

1.072800000000001

Version

v1,v2

In Ch Ikey

RVSYWRBZSPBTQV-SAMFGUHZSA-N

Suppress

Num Hdonors

Drug Likeness

0.546

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)O)COC

Herb Alias Names

1354-86-5Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6alpha,14alpha,16beta)-14-AcetylneolineDTXSID501318116[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Molecular Weight

479.290

Molecular Weight

479.6 g/mol

Molecule Formula

C26H41NO7

Molecular Formula

C26H41NO7

Molecular Formula

C26H41NO7

Molecular Formula

C26H41NO7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.053

Quantitative Estimate Of Drug Likeness（Qed）

0.546