IngredientID 18636

Eseramine

C16H22N4O3

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18636
Core Entity Id: 23891
Source Entity Count: 1
Preferred Name: Eseramine
Name En
Pubchem Id: 3083935
Smiles Canonical: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC
Molecular Formula: C16H22N4O3
Molecular Weight: 318.3770
Inchikey: PYEMNABYODPRPP-BBRMVZONSA-N
Inchi: InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1
Isomeric Smiles: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC
Cas Id: 6091-57-2
Ob Score: 45.8870
Mol Logp: 1.4835
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.8220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Eseramine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eseramine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eseramine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eseramine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Eseramine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3AS,8AS)-3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE

Role

alias

Source

HERB_v2

Preferred

Name

(3AS,8AS)-3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE

Role

alias

Source

itcmdb_public

Preferred

Name

(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide

Role

alias

Source

TCMBank

Preferred

Name

(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide

Role

alias

Source

HERB_v2

Preferred

Name

(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide

Role

alias

Source

itcmdb_public

Preferred

Name

6091-57-2

Role

alias

Source

itcmdb_public

Preferred

Name

6091-57-2

Role

alias

Source

HERB_v2

Preferred

Name

6091-57-2

Role

alias

Source

TCMBank

Preferred

Name

AC1MJ1L1

Role

alias

Source

TCMBank

Preferred

Name

BDBM50022773

Role

alias

Source

TCMBank

Preferred

Name

C09170

Role

alias

Source

itcmdb_public

Preferred

Name

C09170

Role

alias

Source

TCMBank

Preferred

Name

C09170

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL77799

Role

alias

Source

TCMBank

Preferred

Name

ESERAMINE, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

ESERAMINE, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl-carbamic acid 3a,8-dimethyl-1-methylcarbamoyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester

Role

alias

Source

TCMBank

Preferred

Name

N-methylcarbamic acid [(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

PE4VD738WT

Role

alias

Source

HERB_v2

Preferred

Name

PE4VD738WT

Role

alias

Source

TCMBank

Preferred

Name

PE4VD738WT

Role

alias

Source

itcmdb_public

Preferred

Name

Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-

Role

alias

Source

HERB_v2

Preferred

Name

Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-

Role

alias

Source

TCMBank

Preferred

Name

Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-PE4VD738WT

Role

alias

Source

HERB_v2

Preferred

Name

UNII-PE4VD738WT

Role

alias

Source

TCMBank

Preferred

Name

UNII-PE4VD738WT

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Role

alias

Source

TCMBank

Preferred

Name

[(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Role

alias

Source

itcmdb_public

Preferred

Name

[(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Role

alias

Source

TCMBank

Preferred

Name

eseramine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3AS,8AS)-3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide6091-57-2AC1MJ1L1BDBM50022773C09170CHEMBL77799ESERAMINE, (-)-Methyl-carbamic acid 3a,8-dimethyl-1-methylcarbamoyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl esterN-methylcarbamic acid [(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] esterPE4VD738WTPyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-UNII-PE4VD738WT[(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate[(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Cross References

Trusted external identifiers retained for this final record.

Cas

6091-57-2

Herb

HBIN025804

Npass

NPC85482

Tcmid

7378

Tcmsp

MOL005220

Sym Map

SMIT07010SMIT15318

Pub Chem

3083935442077

Tcmbank

TCMBANKIN032689

Etcm Ingredient

Eseramine

Itcmdb Generated

ITX-INGREDIENT-1019071D0678

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1

Mol Wt

318.3770000000001

Cas Id

6091-57-2

Smiles

CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC

Mol Log P

1.4835

Version

v1,v2

In Ch Ikey

PYEMNABYODPRPP-BBRMVZONSA-N

Ob Score

45.88745.88703545.88703536

Suppress

Num Hdonors

Drug Likeness

0.822

Num Hacceptors

Isomeric Smiles

C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC

Molecule Weight

318.42

Canonical Smiles

CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC

Herb Alias Names

6091-57-2PE4VD738WTUNII-PE4VD738WT[(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamateESERAMINE, (-)-Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-C09170(3AS,8AS)-3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide

Molecular Weight

318.170

Molecular Weight

318.37

Molecule Formula

C16H22N4O3

Molecular Formula

C16H22N4O3

Molecular Formula

C16H22N4O3

Molecular Formula

C16H22N4O3

Num Rotatable Bonds

Link Ingredient Id

7010.0

Fda Maximum Daily Dose (Fdamdd)

0.933

Quantitative Estimate Of Drug Likeness（Qed）

0.822