IngredientID 13156

Neoline

C24H39NO6

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13156
Core Entity Id: 17792
Source Entity Count: 1
Preferred Name: Neoline
Name En
Pubchem Id: 10003218
Smiles Canonical: C1([H])([H])[C@]([H])(O[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(O[H])[C@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(C3([H])[H])OC([H])([H])[H])C4([H])[H])[C@]24[H])[C@]5([H])OC([H])([H])[H])N(C([H])([H]) C([H])([H])[H])C6([H])[H])[C@@]5([H])[C@@]6(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula: C24H39NO6
Molecular Weight: 437.5770
Inchikey: XRARAKHBJHWUHW-UHFFFAOYSA-N
Inchi: InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3
Isomeric Smiles: CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC
Cas Id
Ob Score: 13.3248
Mol Logp: 0.5020
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.5770
Polar Surface Area: 92.0000
Molecular Volume: 306.0000
Alogp: -1.0000

Names

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

Name

Bullatine B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neoline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bullatine B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bullatine B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bullatine B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bullatine b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bullatine b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neoline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

neoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

保山乌头;附子;瓜叶乌头;乌头(川乌)

Role

TCM_name

Source

TCMBank

Preferred

Name

附子

Role

TCM_name

Source

TCMBank

Preferred

Name

BAO SHAN WU TOU;FU ZI;GUA YE WU TOU;WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Aconitum carmichaeli

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Paoshan Monkshood;Prepared Common Monkshood Daughter Root;Hemsley Monkshood;Common Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

Role

alias

Source

HERB_v2

Preferred

Name

11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

Role

alias

Source

itcmdb_public

Preferred

Name

20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol

Role

alias

Source

SymMap_v2

Preferred

Name

20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol

Role

alias

Source

itcmdb_public

Preferred

Name

20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol

Role

alias

Source

HERB_v2

Preferred

Name

466-26-2

Role

alias

Source

SymMap_v2

Preferred

Name

466-26-2

Role

alias

Source

HERB_v2

Preferred

Name

466-26-2

Role

alias

Source

itcmdb_public

Preferred

Name

4CN-1270

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L3RAA

Role

alias

Source

SymMap_v2

Preferred

Name

AC1Q55YR

Role

alias

Source

SymMap_v2

Preferred

Name

ACon1_001801

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS015896787

Role

alias

Source

SymMap_v2

Preferred

Name

AN-45116

Role

alias

Source

SymMap_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

SymMap_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

BRD-A33167362-001-01-5

Role

alias

Source

SymMap_v2

Preferred

Name

Bullatine-B

Role

alias

Source

itcmdb_public

Preferred

Name

Bullatine-B

Role

alias

Source

HERB_v2

Preferred

Name

Bullatine-B

Role

alias

Source

SymMap_v2

Preferred

Name

Dideacetyldelphisine

Role

alias

Source

SymMap_v2

Preferred

Name

Dideacetyldelphisine

Role

alias

Source

itcmdb_public

Preferred

Name

Dideacetyldelphisine

Role

alias

Source

HERB_v2

Preferred

Name

FT-0698438

Role

alias

Source

SymMap_v2

Preferred

Name

I07-0235

Role

alias

Source

SymMap_v2

Preferred

Name

LS-14045

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00180126-01

Role

alias

Source

SymMap_v2

Preferred

Name

NSC15345

Role

alias

Source

SymMap_v2

Preferred

Name

NSC624749

Role

alias

Source

HERB_v2

Preferred

Name

NSC624749

Role

alias

Source

SymMap_v2

Preferred

Name

NSC624749

Role

alias

Source

itcmdb_public

Preferred

Name

Neoline

Role

alias

Source

SymMap_v2

Preferred

Name

Neoline

Role

alias

Source

itcmdb_public

Preferred

Name

Neoline

Role

alias

Source

HERB_v2

Preferred

Name

Xuan-Wu 3

Role

alias

Source

HERB_v2

Preferred

Name

Xuan-Wu 3

Role

alias

Source

SymMap_v2

Preferred

Name

Xuan-Wu 3

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl-dimethoxy-(methoxymethyl)[?]triol

Role

alias

Source

SymMap_v2

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Bullatine B保山乌头;附子;瓜叶乌头;乌头(川乌)附子BAO SHAN WU TOU;FU ZI;GUA YE WU TOU;WU TOUAconitum carmichaeliPaoshan Monkshood;Prepared Common Monkshood Daughter Root;Hemsley Monkshood;Common Monkshood11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol466-26-24CN-1270AC1L3RAAAC1Q55YRACon1_001801AKOS015896787AN-45116Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-BRD-A33167362-001-01-5Bullatine-BDideacetyldelphisineFT-0698438I07-0235LS-14045NCGC00180126-01NSC15345NSC624749Xuan-Wu 3ethyl-dimethoxy-(methoxymethyl)[?]triol17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

466-26-2

Herb

HBIN019013HBIN036680

Npass

NPC165138NPC296120

Tcmid

245822738

Tcmsp

MOL002426MOL004762

Sym Map

SMIT00157SMIT14519

Tcm Id

159871604723606072

Pub Chem

1000321810200492112068212313185131665057146014456146079308146158942236410715460864795371629

Tcmbank

TCMBANKIN035254TCMBANKIN050642TCMBANKIN061240

Etcm Ingredient

Bullatine BNeoline

Itcmdb Generated

ITX-INGREDIENT-39C50880EC33ITX-INGREDIENT-AD429C18C999ITX-INGREDIENT-B4CF1F2F85FDITX-INGREDIENT-D6E311536F1C

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-1

In Ch I

InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3

Mol Wt

437.5770000000002

Smiles

C1([H])([H])[C@]([H])(O[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(O[H])[C@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(C3([H])[H])OC([H])([H])[H])C4([H])[H])[C@]24[H])[C@]5([H])OC([H])([H])[H])N(C([H])([H]) C([H])([H])[H])C6([H])[H])[C@@]5([H])[C@@]6(C([H])([H])OC([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(O[H])[C@@]([H])([C@@]([H])(O[H])[C@]([C@@]([H])(C4([H])[H])OC([H])([H])[H])([H])C5([H])[H])[C@]25[H]) [C@]6([H])OC([H])([H])[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC

37 Flag

C Count

Mol Log P

0.5020000000000016

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XRARAKHBJHWUHW-UHFFFAOYSA-N

Ob Score

13.3247785513.32477913.325

Suppress

Tcm Name

保山乌头;附子;瓜叶乌头;乌头(川乌)附子

Tcm Name2

BAO SHAN WU TOU;FU ZI;GUA YE WU TOU;WU TOU

Mol2 Path

/TCM_database/17.温里药(11-13)/附子/structure/Neoline.mol2/TCM_database/2003_3d_all/1008.mol2

Reference

1, 6, 239, 461, 2208, 4373

Num Hdonors

Tcm Name En

Aconitum carmichaeliPaoshan Monkshood;Prepared Common Monkshood Daughter Root;Hemsley Monkshood;Common Monkshood

Level1 Name

17.温里药(11-13)

Num H Donors

Drug Likeness

0.577

Num Hacceptors

Level1 Name En

interior-warming medicinal

Isomeric Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC

Molecule Weight

437.64

Num H Acceptors

Canonical Smiles

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC

Herb Alias Names

NeolineDideacetyldelphisine466-26-2Bullatine-B20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triolXuan-Wu 311-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triolNSC624749Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-

Molecular Weight

437.280

Molecular Volume

306

Molecular Weight

437.57438

Molecule Formula

C24H39NO6

Molecular Formula

C24H39NO6

Molecular Formula

C24H39NO6

Molecular Formula

C24H39NO6

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.0820.960

Quantitative Estimate Of Drug Likeness（Qed）

0.577