IngredientID 10623

Amotin

C46H56N4O9

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Herb: 5Ingredient: 1Target: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10623
Core Entity Id: 14969
Source Entity Count: 1
Preferred Name: Amotin
Name En
Pubchem Id: 259898
Smiles Canonical: CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Molecular Formula: C46H56N4O9
Molecular Weight: 808.9730
Inchikey: LPGWZGMPDKDHEP-NVDFJPPOSA-N
Inchi: InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36+,37-,38+,39+,42+,43-,44+,45-,46-/m0/s1
Isomeric Smiles: CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Cas Id: 70219-70-4
Ob Score
Mol Logp: 4.0073
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Amotin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Amotin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leurosine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Leurosine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leurosine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

amotin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

leurosine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

长春花;长叶长春花;细小长春花;剑状长春花;卵圆长春花

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG CHUN HUA;CHANG YE CHANG CHUN HUA;XI XIAO CHANG CHUN HUA;JIAN ZHUANG CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Madagascar Periwinkle ;Longleaf Periwinkle*;Slender Periwinkle*;Lanceolate Periwinkle*;Oval Periwinkle*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

23360-92-1

Role

alias

Source

itcmdb_public

Preferred

Name

23360-92-1

Role

alias

Source

HERB_v2

Preferred

Name

Amotin

Role

alias

Source

itcmdb_public

Preferred

Name

Amotin

Role

alias

Source

HERB_v2

Preferred

Name

Amotin [Russian]

Role

alias

Source

itcmdb_public

Preferred

Name

Amotin [Russian]

Role

alias

Source

HERB_v2

Preferred

Name

LEUROSINE

Role

alias

Source

itcmdb_public

Preferred

Name

LEUROSINE

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosina

Role

alias

Source

itcmdb_public

Preferred

Name

Vinleurosina

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosina [INN-Spanish]

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosina [INN-Spanish]

Role

alias

Source

itcmdb_public

Preferred

Name

Vinleurosine

Role

alias

Source

itcmdb_public

Preferred

Name

Vinleurosine

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosine [INN]

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosine [INN]

Role

alias

Source

itcmdb_public

Preferred

Name

Vinleurosinum

Role

alias

Source

itcmdb_public

Preferred

Name

Vinleurosinum

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosinum [INN-Latin]

Role

alias

Source

HERB_v2

Preferred

Name

Vinleurosinum [INN-Latin]

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Leurosine长春花;长叶长春花;细小长春花;剑状长春花;卵圆长春花CHANG CHUN HUA;CHANG YE CHANG CHUN HUA;XI XIAO CHANG CHUN HUA;JIAN ZHUANG CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUAMadagascar Periwinkle ;Longleaf Periwinkle*;Slender Periwinkle*;Lanceolate Periwinkle*;Oval Periwinkle*23360-92-1Amotin [Russian]VinleurosinaVinleurosina [INN-Spanish]VinleurosineVinleurosine [INN]VinleurosinumVinleurosinum [INN-Latin]

Cross References

Trusted external identifiers retained for this final record.

Cas

70219-70-4

Herb

HBIN015888HBIN033031

Tcmid

12728

Tcm Id

2317130156832

Pub Chem

259898442111

Tcmbank

TCMBANKIN019676TCMBANKIN027621TCMBANKIN051352

Etcm Ingredient

Leurosine

Itcmdb Generated

ITX-INGREDIENT-229380776DA9ITX-INGREDIENT-AB755D889E4E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36+,37-,38+,39+,42+,43-,44+,45-,46-/m0/s1

Mol Wt

808.9730000000002

Cas Id

70219-70-4

Smiles

CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41c12c(c(C([H])([H])C([H])([H])N3C([H])([H])[C@@]([H])([C@]4([H])[C@@](C([H])([H])C([H])([H])[H])(O4)C3([H])[H])C([H])([H])[C@@]5([C@@]6([H])C([H])([H])[C@]7([C@@]([H])(N(C([H])([H])[H])c(c([H])c(OC([H] )([H])[H])c([H])c8[H])c78)[C@@](O[H])(C(=O)OC([H])([H])[H])[C@]9([H])OC(=O)C([H])([H])[H])[C@]([H])([C@@]9(C([H])([H])C([H])([H])[H])C([H])=C([H])C%10([H])[H])N6%10)C(=O)OC([H])([H])[H])c5n1[H])c([H]) c([H])c([H])c2[H]

Mol Log P

4.007300000000004

In Ch Ikey

LPGWZGMPDKDHEP-NVDFJPPOSA-N

Tcm Name

长春花;长叶长春花;细小长春花;剑状长春花;卵圆长春花

Tcm Name2

CHANG CHUN HUA;CHANG YE CHANG CHUN HUA;XI XIAO CHANG CHUN HUA;JIAN ZHUANG CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUA

Mol2 Path

/TCM_database/2003_3d_all/4861.mol2

Reference

661, 1521

Num Hdonors

Tcm Name En

Madagascar Periwinkle ;Longleaf Periwinkle*;Slender Periwinkle*;Lanceolate Periwinkle*;Oval Periwinkle*

Drug Likeness

0.154

Num Hacceptors

Isomeric Smiles

CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41

Canonical Smiles

CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41

Herb Alias Names

VinleurosineLEUROSINEVinleurosinaVinleurosine [INN]Vinleurosinum23360-92-1Vinleurosinum [INN-Latin]Amotin [Russian]Vinleurosina [INN-Spanish]

Molecular Weight

808.400

Molecular Weight

296.32809 g/mol

Molecular Formula

C46H56N4O9

Molecular Formula

C15H20O6C46H56N4O9

Molecular Formula

C46H56N4O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.953

Quantitative Estimate Of Drug Likeness（Qed）

0.154