IngredientID 33689

Speciociliatine

C23H30N2O4

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Herb: 1Ingredient: 1Target: 12Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33689
Core Entity Id: 40642
Source Entity Count: 1
Preferred Name: Speciociliatine
Name En
Pubchem Id: 126456098
Smiles Canonical: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC
Molecular Formula: C23H30N2O4
Molecular Weight: 398.5030
Inchikey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Inchi: InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
Isomeric Smiles: CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC
Cas Id
Ob Score
Mol Logp: 3.8251
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.4710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Speciociliatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Speciociliatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

speciociliatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3beta,16E,20beta)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,16E,20beta)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

14382-79-7

Role

alias

Source

itcmdb_public

Preferred

Name

14382-79-7

Role

alias

Source

HERB_v2

Preferred

Name

17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4546925

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4546925

Role

alias

Source

itcmdb_public

Preferred

Name

Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-

Role

alias

Source

HERB_v2

Preferred

Name

Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

M3NN8Z8ZJW

Role

alias

Source

HERB_v2

Preferred

Name

M3NN8Z8ZJW

Role

alias

Source

itcmdb_public

Preferred

Name

Speciociliatin

Role

alias

Source

itcmdb_public

Preferred

Name

Speciociliatin

Role

alias

Source

HERB_v2

Preferred

Name

UNII-M3NN8Z8ZJW

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-M3NN8Z8ZJW

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

Speciogynine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

speciogynine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Speciogynine

Role

alias

Source

itcmdb_public

Preferred

Name

(16E)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

17,18-Secoyohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

4697-67-0

Role

alias

Source

HERB_v2

Preferred

Name

BB185OF16A

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4859858

Role

alias

Source

itcmdb_public

Preferred

Name

Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BB185OF16A

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Mitragynine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

mitragynine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-Mitragynine

Role

alias

Source

HERB_v2

Preferred

Name

4098-40-2

Role

alias

Source

HERB_v2

Preferred

Name

9-Methoxycorynantheidine

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6956

Role

alias

Source

HERB_v2

Preferred

Name

Mitragynin

Role

alias

Source

itcmdb_public

Preferred

Name

Mitragynine [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

SK&F 12711

Role

alias

Source

itcmdb_public

Preferred

Name

Skf 12711

Role

alias

Source

HERB_v2

Preferred

Name

UNII-EP479K822J

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(3beta,16E,20beta)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester14382-79-717,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-CHEMBL4546925Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-M3NN8Z8ZJWSpeciociliatinUNII-M3NN8Z8ZJWmethyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateSpeciogynine(+)-Speciogynine(16E)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester17,18-Secoyohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-4697-67-0BB185OF16ACHEMBL4859858Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-UNII-BB185OF16Amethyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateMitragynine(-)-Mitragynine4098-40-29-MethoxycorynantheidineCHEBI:6956MitragyninMitragynine [MI]SK&F 12711Skf 12711UNII-EP479K822J

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044484HBIN044485HBIN035585

Npass

NPC34408NPC148183

Tcmid

201222012314878

Tcm Id

1427414275167571675820167201682016920170233482593

Pub Chem

1264560981556057615560577578564953034396

Tcmbank

TCMBANKIN047350TCMBANKIN041656TCMBANKIN040504

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1

Mol Wt

398.5030000000002

Smiles

CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC

Mol Log P

3.825100000000003

In Ch Ikey

LELBFTMXCIIKKX-MYLQJJOTSA-N

Mol2 Path

/TCM_database/2007_3d_all/20138.mol2

Reference

5069

Num Hdonors

Drug Likeness

0.471

Num Hacceptors

Isomeric Smiles

CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC

Canonical Smiles

CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC

Herb Alias Names

14382-79-7SpeciociliatinM3NN8Z8ZJWUNII-M3NN8Z8ZJWCHEMBL4546925methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate(3beta,16E,20beta)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-

Molecular Weight

398.5 g/mol

Molecular Formula

C23H30N2O4

Molecular Formula

C23H30N2O4

Num Rotatable Bonds