IngredientID 27176

Nauclecoside

C26H28N2O9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27176
Core Entity Id: 33392
Source Entity Count: 1
Preferred Name: Nauclecoside
Name En
Pubchem Id: 195350
Smiles Canonical: C=CC1C(OC(=C2C1=CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C26H28N2O9
Molecular Weight: 512.5150
Inchikey: YBOINZVFMANTIG-GYXKPNEHSA-N
Inchi: InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,16-17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,16-,17-,20-,21+,22-,25+,26+/m1/s1
Isomeric Smiles: C=C[C@H]1[C@@H](OC(=C2C1=C[C@@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 0.2783
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nauclecoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nauclecoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Nauclecoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

nauclecoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one

Role

alias

Source

itcmdb_public

Preferred

Name

121880-11-3

Role

alias

Source

HERB_v2

Preferred

Name

121880-11-3

Role

alias

Source

itcmdb_public

Preferred

Name

16-Ethenyl-19-hydroxy-21-oxo-14,15,19,20-tetradehydro-18-oxayohimban-17-yl hexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

16-Ethenyl-19-hydroxy-21-oxo-14,15,19,20-tetradehydro-18-oxayohimban-17-yl hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10924006

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10924006

Role

alias

Source

itcmdb_public

Preferred

Name

Oxayohimban-21-one, 14,15,19,20-tetradehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-19-hydroxy-, (3beta,16alpha,17beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Oxayohimban-21-one, 14,15,19,20-tetradehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-19-hydroxy-, (3beta,16alpha,17beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Naucleoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Naucleoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

东方乌檀

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG FANG WU TAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oriental Fatheadtree*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one

Role

alias

Source

HERB_v2

Preferred

Name

359850-21-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464839

Role

alias

Source

HERB_v2

Preferred

Name

胆木

Role

TCM_name

Source

TCMBank

Preferred

Name

DAN MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Medicinal Fatheadtree

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one121880-11-316-Ethenyl-19-hydroxy-21-oxo-14,15,19,20-tetradehydro-18-oxayohimban-17-yl hexopyranosideDTXSID10924006Oxayohimban-21-one, 14,15,19,20-tetradehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-19-hydroxy-, (3beta,16alpha,17beta)-Naucleoside B东方乌檀DONG FANG WU TANOriental Fatheadtree*(1S,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one359850-21-8CHEMBL464839胆木DAN MUMedicinal Fatheadtree

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036396HBIN036409

Npass

NPC310292

Tcmid

1529015303

Pub Chem

19535010369140

Tcmbank

TCMBANKIN018321TCMBANKIN043035TCMBANKIN056727

Etcm Ingredient

NauclecosideNaucleoside B

Itcmdb Generated

ITX-INGREDIENT-75801916571FITX-INGREDIENT-EF1736C0D9E7ITX-INGREDIENT-0ED7BD67B4A3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,16-17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,16-,17-,20-,21+,22-,25+,26+/m1/s1

Mol Wt

512.5150000000001

Smiles

C=CC1C(OC(=C2C1=CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)OC6C(C(C(C(O6)CO)O)O)O

Mol Log P

0.2783000000000003

In Ch Ikey

YBOINZVFMANTIG-GYXKPNEHSA-N

Tcm Name

东方乌檀

Tcm Name2

DONG FANG WU TAN

Mol2 Path

/TCM_database/2007_3d_all/15311.mol2

Reference

3074

Num Hdonors

Tcm Name En

Oriental Fatheadtree*

Drug Likeness

0.316

Num Hacceptors

Isomeric Smiles

C=C[C@H]1[C@@H](OC(=C2C1=C[C@@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

C=CC1C(OC(=C2C1=CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

121880-11-3Oxayohimban-21-one, 14,15,19,20-tetradehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-19-hydroxy-, (3beta,16alpha,17beta)-DTXSID10924006(1R,18R,19R)-19-ethenyl-16-hydroxy-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),4,6,8,15,20-hexaen-14-one16-Ethenyl-19-hydroxy-21-oxo-14,15,19,20-tetradehydro-18-oxayohimban-17-yl hexopyranoside

Molecular Weight

512.180

Molecular Weight

512.5 g/mol

Molecular Formula

C26H28N2O9

Molecular Formula

C26H28N2O9

Molecular Formula

C26H28N2O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.880

Quantitative Estimate Of Drug Likeness（Qed）

0.280