IngredientID 18417

Ergotamine

C33H35N5O5

Relationship Network

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Herb: 12Ingredient: 1Meta-analysis: 1Target: 13Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18417
Core Entity Id: 23650
Source Entity Count: 1
Preferred Name: Ergotamine
Name En
Pubchem Id: 8223
Smiles Canonical: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
Molecular Formula: C33H35N5O5
Molecular Weight: 581.6730
Inchikey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Inchi: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
Isomeric Smiles: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
Cas Id
Ob Score
Mol Logp: 1.9908
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.4340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ergotamine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ergotamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ergotamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ergotamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ergotamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

ergotamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

113-15-5

Role

alias

Source

itcmdb_public

Preferred

Name

113-15-5

Role

alias

Source

HERB_v2

Preferred

Name

Ergomar

Role

alias

Source

itcmdb_public

Preferred

Name

Ergomar

Role

alias

Source

HERB_v2

Preferred

Name

Ergonsvine

Role

alias

Source

HERB_v2

Preferred

Name

Ergonsvine

Role

alias

Source

itcmdb_public

Preferred

Name

Ergostat

Role

alias

Source

itcmdb_public

Preferred

Name

Ergostat

Role

alias

Source

HERB_v2

Preferred

Name

Ergotamin

Role

alias

Source

HERB_v2

Preferred

Name

Ergotamin

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotamina

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotamina

Role

alias

Source

HERB_v2

Preferred

Name

Gynergen

Role

alias

Source

itcmdb_public

Preferred

Name

Gynergen

Role

alias

Source

HERB_v2

Preferred

Name

ergotamine tartrate

Role

alias

Source

HERB_v2

Preferred

Name

ergotamine tartrate

Role

alias

Source

itcmdb_public

Preferred

Name

ergotaminum

Role

alias

Source

HERB_v2

Preferred

Name

ergotaminum

Role

alias

Source

itcmdb_public

Preferred

Name

Isoergotamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5'a,8a)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione

Role

alias

Source

itcmdb_public

Preferred

Name

(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Role

alias

Source

HERB_v2

Preferred

Name

639-81-6

Role

alias

Source

HERB_v2

Preferred

Name

8A16V7W7F9

Role

alias

Source

itcmdb_public

Preferred

Name

8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv.

Role

alias

Source

itcmdb_public

Preferred

Name

Cornutamine

Role

alias

Source

itcmdb_public

Preferred

Name

ERGOTAMININE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'a,8a)-

Role

alias

Source

HERB_v2

Preferred

Name

Ergotaminine

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotaminine (100 mg) (List Chemical)

Role

alias

Source

HERB_v2

Preferred

Name

Ergotaminine (6CI,7CI,8CI)

Role

alias

Source

itcmdb_public

Preferred

Name

Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8A16V7W7F9

Role

alias

Source

HERB_v2

Preferred

Name

Ergotanime

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ergotanime

Role

preferred

Source

TCMBank

Preferred

Yes

Name

麦角菌

Role

TCM_name

Source

TCMBank

Preferred

Name

MAI JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ergot

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

113-15-5ErgomarErgonsvineErgostatErgotaminErgotaminaGynergenergotamine tartrateergotaminumIsoergotamine(5'a,8a)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide639-81-68A16V7W7F98H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv.CornutamineERGOTAMININE [MI]Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'a,8a)-ErgotaminineErgotaminine (100 mg) (List Chemical)Ergotaminine (6CI,7CI,8CI)Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.UNII-8A16V7W7F9Ergotanime麦角菌MAI JIAOErgot

Cross References

Trusted external identifiers retained for this final record.

Cas

639-81-6113-15-5

Herb

HBIN025558HBIN025559HBIN030714HBIN025560

Npass

NPC191382NPC273359

Tcmid

72517252

Tcmsp

MOL008847

Sym Map

SMIT15296SMIT10066

Tcm Id

18143225424560

Pub Chem

8223115248

Tcmbank

TCMBANKIN032162TCMBANKIN059453TCMBANKIN023116TCMBANKIN052460

Etcm Ingredient

ErgotamineErgotaminine

Itcmdb Generated

ITX-INGREDIENT-EEF9B0F06A2FITX-INGREDIENT-2276D6A20A28

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

Mol Wt

581.673

Smiles

CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

Mol Log P

1.990800000000001

Version

v1,v2

In Ch Ikey

XCGSFFUVFURLIX-VFGNJEKYSA-N

Suppress

Tcm Name

麦角菌

Tcm Name2

MAI JIAO

Mol2 Path

/TCM_database/2003_3d_all/2837.mol2

Reference

Num Hdonors

Tcm Name En

Ergot

Drug Likeness

0.434

Num Hacceptors

Isomeric Smiles

C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

Molecule Weight

581.73

Canonical Smiles

CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

Herb Alias Names

ErgotaminGynergenErgonsvineErgostatergotamine tartrateergotaminumErgotaminaErgomar113-15-5

Molecular Weight

581.260

Molecular Weight

581.7 g/mol

Molecule Formula

C33H35N5O5

Molecular Formula

C33H35N5O5

Molecular Formula

C33H35N5O5

Molecular Formula

C33H35N5O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.955

Quantitative Estimate Of Drug Likeness（Qed）

0.434