IngredientID 34079

Strictosamide

C20H20N2O3

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34079
Core Entity Id: 41075
Source Entity Count: 1
Preferred Name: Strictosamide
Name En
Pubchem Id: 102600421
Smiles Canonical: C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
Molecular Formula: C20H20N2O3
Molecular Weight: 336.3910
Inchikey: KHWSSSVOJCWRDQ-MKLOCXLTSA-N
Inchi: InChI=1S/C20H20N2O3/c1-2-11-14-9-17-18-13(12-5-3-4-6-16(12)21-18)7-8-22(17)19(23)15(14)10-25-20(11)24/h2-6,10-11,14,17,20-21,24H,1,7-9H2/t11-,14+,17-,20-/m1/s1
Isomeric Smiles: C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O)C5=CC=CC=C5N4
Cas Id
Ob Score: 17.2763
Mol Logp: 0.4725
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Strictosamide_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Strictosamide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Strictosamide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Strictosamide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Strictosamide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Strictosamide_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Strictosamide_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Strictosamide_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Strictosamide_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

strictosamide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

Role

alias

Source

itcmdb_public

Preferred

Name

23141-25-5

Role

alias

Source

HERB_v2

Preferred

Name

23141-25-5

Role

alias

Source

itcmdb_public

Preferred

Name

3-epi-Vincosamide

Role

alias

Source

itcmdb_public

Preferred

Name

3-epi-Vincosamide

Role

alias

Source

HERB_v2

Preferred

Name

5H-Indolo[2,3-a]pyrano[3,4-g]quinolizin-5-one, 1-ethenyl-2-(beta-D-glucopyranosyloxy)-1,2,7,8,13,13b,14,14a-octahydro-, (1R,2S,13bS,14aS)-

Role

alias

Source

HERB_v2

Preferred

Name

5H-Indolo[2,3-a]pyrano[3,4-g]quinolizin-5-one, 1-ethenyl-2-(beta-D-glucopyranosyloxy)-1,2,7,8,13,13b,14,14a-octahydro-, (1R,2S,13bS,14aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80684

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80684

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4438424

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4438424

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60438421

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60438421

Role

alias

Source

HERB_v2

Preferred

Name

Isovincoside lactam

Role

alias

Source

itcmdb_public

Preferred

Name

Isovincoside lactam

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL7906980

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL7906980

Role

alias

Source

HERB_v2

Preferred

Name

Strictosamide

Role

alias

Source

TCMBank

Preferred

Name

Strictosidine lactam

Role

alias

Source

HERB_v2

Preferred

Name

Strictosidine lactam

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Strictosamide_Qt(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one23141-25-53-epi-Vincosamide5H-Indolo[2,3-a]pyrano[3,4-g]quinolizin-5-one, 1-ethenyl-2-(beta-D-glucopyranosyloxy)-1,2,7,8,13,13b,14,14a-octahydro-, (1R,2S,13bS,14aS)-CHEBI:80684CHEMBL4438424DTXSID60438421Isovincoside lactamSCHEMBL7906980Strictosidine lactam

Cross References

Trusted external identifiers retained for this final record.

Cas

23141-25-5

Herb

HBIN044977HBIN044978

Npass

NPC180804

Tcmid

20374

Tcmsp

MOL008461MOL008462MOL013218MOL013219

Sym Map

SMIT01631SMIT09750SMIT09751

Tcm Id

20714743

Pub Chem

10260042110345799

Tcmbank

TCMBANKIN001977TCMBANKIN003974

Etcm Ingredient

Strictosamide

Itcmdb Generated

ITX-INGREDIENT-15FE3DD62F3C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H20N2O3/c1-2-11-14-9-17-18-13(12-5-3-4-6-16(12)21-18)7-8-22(17)19(23)15(14)10-25-20(11)24/h2-6,10-11,14,17,20-21,24H,1,7-9H2/t11-,14+,17-,20-/m1/s1InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1

Mol Wt

336.391498.5320000000002

Smiles

C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4

Mol Log P

0.47250000000000012.648300000000001

Version

v1,v2

In Ch Ikey

KHWSSSVOJCWRDQ-MKLOCXLTSA-NLBRPLJCNRZUXLS-IUNANRIWSA-N

Ob Score

17.2762706925.48425.48414125.48414104

Suppress

Num Hdonors

Drug Likeness

0.3830.787

Num Hacceptors

Isomeric Smiles

C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O)C5=CC=CC=C5N4C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4

Molecule Weight

336.42484.55

Canonical Smiles

C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1O)C5=CC=CC=C5N4C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4

Herb Alias Names

23141-25-5(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-oneCHEMBL4438424DTXSID604384215H-Indolo[2,3-a]pyrano[3,4-g]quinolizin-5-one, 1-ethenyl-2-(beta-D-glucopyranosyloxy)-1,2,7,8,13,13b,14,14a-octahydro-, (1R,2S,13bS,14aS)-(1S,18S,19R,20S)-19-ethenyl-18-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,15-pentaen-14-one3-epi-VincosamideIsovincoside lactamStrictosidine lactamSCHEMBL7906980CHEBI:80684

Molecular Weight

498.200

Molecular Weight

498.5 g/mol498.52

Molecule Formula

C26H30N2O8

Molecular Formula

C26H30N2O8

Molecular Formula

C26H30N2O8

Molecular Formula

C20H20N2O3C26H30N2O8

Num Rotatable Bonds

Link Ingredient Id

1631.0

Fda Maximum Daily Dose (Fdamdd)

0.915

Quantitative Estimate Of Drug Likeness（Qed）

0.383