IngredientID 8223

Heliosupine

C20H31NO7

Relationship Network

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Herb: 11Ingredient: 1Target: 3Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8223
Core Entity Id: 12313
Source Entity Count: 1
Preferred Name: Heliosupine
Name En
Pubchem Id: 5281732
Smiles Canonical: CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
Molecular Formula: C20H31NO7
Molecular Weight: 397.4680
Inchikey: HRSGCYGUWHGOPY-UKLMUADPSA-N
Inchi: InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
Cas Id: 32728-78-2
Ob Score: 60.1280
Mol Logp: 0.3047
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 7
Drug Likeness: 0.3190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7-Angelyl-9-Echimidinylheliotridine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Heliosupine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

7-Angelyl-9-Echimidinylheliotridine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-Angelyl-9-echimidinylheliotridine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-angelyl-9-echimidinylheliotridine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-angelyl-9-echimidinylheliotridine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heliosupine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heliosupine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Heliosupine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Heliosupine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heliosupine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

粗西门肺草

Role

TCM_name

Source

TCMBank

Preferred

Name

CU XI MEN FEI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rough Comfrey

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-methylbut-2-enoic acid [(1S,8R)-7-[[(2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

32728-78-2

Role

alias

Source

HERB_v2

Preferred

Name

32728-78-2

Role

alias

Source

itcmdb_public

Preferred

Name

7-Angelyl-9-echimidinylheliotridine

Role

alias

Source

HERB_v2

Preferred

Name

7-Angelyl-9-echimidinylheliotridine

Role

alias

Source

itcmdb_public

Preferred

Name

C10319

Role

alias

Source

TCMBank

Preferred

Name

CYNOGLOSSOPHIN

Role

alias

Source

HERB_v2

Preferred

Name

CYNOGLOSSOPHIN

Role

alias

Source

itcmdb_public

Preferred

Name

Cynoglossofin

Role

alias

Source

itcmdb_public

Preferred

Name

Cynoglossofin

Role

alias

Source

HERB_v2

Preferred

Name

Cynoglossofine

Role

alias

Source

HERB_v2

Preferred

Name

Cynoglossofine

Role

alias

Source

itcmdb_public

Preferred

Name

Cynoglossophine

Role

alias

Source

itcmdb_public

Preferred

Name

Cynoglossophine

Role

alias

Source

HERB_v2

Preferred

Name

HELIOSUPINE

Role

alias

Source

itcmdb_public

Preferred

Name

HELIOSUPINE

Role

alias

Source

HERB_v2

Preferred

Name

Heliosupin

Role

alias

Source

HERB_v2

Preferred

Name

Heliosupin

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-XW15Z680DP

Role

alias

Source

HERB_v2

Preferred

Name

UNII-XW15Z680DP

Role

alias

Source

itcmdb_public

Preferred

Name

XW15Z680DP

Role

alias

Source

HERB_v2

Preferred

Name

XW15Z680DP

Role

alias

Source

itcmdb_public

Preferred

Name

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

Role

alias

Source

TCMBank

Preferred

Name

Echimidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

echimidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Echimidine

Role

alias

Source

itcmdb_public

Preferred

Name

31NEL09379

Role

alias

Source

itcmdb_public

Preferred

Name

520-68-3

Role

alias

Source

itcmdb_public

Preferred

Name

7-Angelyl-9-echimidinylretronecine

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:4744

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501020028

Role

alias

Source

itcmdb_public

Preferred

Name

ECHIMIDINE, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

HSDB 3483

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-31NEL09379

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxymyoscorpine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

hydroxymyoscorpine

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

7-Angelyl-9-Echimidinylheliotridine粗西门肺草CU XI MEN FEI CAORough Comfrey(2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester(Z)-2-methylbut-2-enoic acid [(1S,8R)-7-[[(2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester32728-78-2C10319CYNOGLOSSOPHINCynoglossofinCynoglossofineCynoglossophineHeliosupinUNII-XW15Z680DPXW15Z680DP[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoateEchimidine(+)-Echimidine31NEL09379520-68-37-Angelyl-9-echimidinylretronecineCHEBI:4744DTXSID501020028ECHIMIDINE, (+)-HSDB 3483UNII-31NEL09379Hydroxymyoscorpine

Cross References

Trusted external identifiers retained for this final record.

Cas

32728-78-2

Herb

HBIN013055HBIN028962HBIN024792HBIN029744

Npass

NPC270380NPC183186

Tcmid

9315668310534

Tcmsp

MOL013417

Sym Map

SMIT14068SMIT24380SMIT15893

Tcm Id

3638

Pub Chem

528173291746562124300747528172912308839

Tcmbank

TCMBANKIN013081TCMBANKIN020599TCMBANKIN041134TCMBANKIN034417TCMBANKIN047742TCMBANKIN054589

Etcm Ingredient

HeliosupineHydroxymyoscorpine

Itcmdb Generated

ITX-INGREDIENT-0CE0388D5B51ITX-INGREDIENT-72A07AB32EF6ITX-INGREDIENT-C297E14C2288ITX-INGREDIENT-F03005962098ITX-INGREDIENT-7367ED39C8DF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1

Mol Wt

397.4680000000001

Cas Id

32728-78-2

Smiles

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

Mol Log P

0.3047000000000005

Version

v1,v2v2

In Ch Ikey

HRSGCYGUWHGOPY-UKLMUADPSA-N

Ob Score

60.12860.128448860.128449

Suppress

Tcm Name

粗西门肺草

Tcm Name2

CU XI MEN FEI CAO

Mol2 Path

/TCM_database/2007_3d_all/10535.mol2

Reference

6658

Num Hdonors

Tcm Name En

Rough Comfrey

Drug Likeness

0.319

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O

Molecule Weight

397.52

Canonical Smiles

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

Herb Alias Names

HELIOSUPINECynoglossofinCynoglossophineHeliosupin32728-78-2CynoglossofineUNII-XW15Z680DPCYNOGLOSSOPHINXW15Z680DP

Molecular Weight

397.210

Molecular Weight

397.46397.5 g/mol

Molecule Formula

C20H31NO7

Molecular Formula

C20H31NO7

Molecular Formula

C20H31NO7

Molecular Formula

C20H31NO7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.685

Quantitative Estimate Of Drug Likeness（Qed）

0.319