IngredientID 27177

Nauclecosidine

C25H26N2O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27177
Core Entity Id: 33393
Source Entity Count: 1
Preferred Name: Nauclecosidine
Name En
Pubchem Id: 129524
Smiles Canonical: CC1=C(OC(=O)C2=C(N3CCC4=C(C3C=C12)NC5=CC=CC=C45)O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C25H26N2O9
Molecular Weight: 498.4880
Inchikey: JQAWQLJCHXZJON-OUCBCNBBSA-N
Inchi: InChI=1S/C25H26N2O9/c1-10-13-8-15-18-12(11-4-2-3-5-14(11)26-18)6-7-27(15)22(32)17(13)23(33)35-24(10)36-25-21(31)20(30)19(29)16(9-28)34-25/h2-5,8,15-16,19-21,25-26,28-32H,6-7,9H2,1H3/t15-,16+,19+,20-,21+,25-/m0/s1
Isomeric Smiles: CC1=C(OC(=O)C2=C(N3CCC4=C([C@@H]3C=C12)NC5=CC=CC=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -1.3746
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nauclecosidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nauclecosidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nauclecosidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

nauclecosidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S)-14-hydroxy-19-methyl-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),4,6,8,14,18,20-heptaen-16-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-14-hydroxy-19-methyl-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),4,6,8,14,18,20-heptaen-16-one

Role

alias

Source

HERB_v2

Preferred

Name

121880-13-5

Role

alias

Source

itcmdb_public

Preferred

Name

121880-13-5

Role

alias

Source

HERB_v2

Preferred

Name

5H-Indolo(2,3-a)pyrano(3,4-g)quinolizin-5-one, 2-(beta-D-glucopyranosyloxy)-7,8,13,13b-tetrahydro-4-hydroxy-1-methyl-, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

5H-Indolo(2,3-a)pyrano(3,4-g)quinolizin-5-one, 2-(beta-D-glucopyranosyloxy)-7,8,13,13b-tetrahydro-4-hydroxy-1-methyl-, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00153429

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00153429

Role

alias

Source

itcmdb_public

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.

(1S)-14-hydroxy-19-methyl-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),4,6,8,14,18,20-heptaen-16-one121880-13-55H-Indolo(2,3-a)pyrano(3,4-g)quinolizin-5-one, 2-(beta-D-glucopyranosyloxy)-7,8,13,13b-tetrahydro-4-hydroxy-1-methyl-, (S)-DTXSID00153429胆木DAN MUMedicinal Fatheadtree

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036397

Tcmid

15291

Pub Chem

129524

Tcmbank

TCMBANKIN036335TCMBANKIN053702

Etcm Ingredient

Nauclecosidine

Itcmdb Generated

ITX-INGREDIENT-BA4BED6FCB43ITX-INGREDIENT-79D3C0B5DC49

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H26N2O9/c1-10-13-8-15-18-12(11-4-2-3-5-14(11)26-18)6-7-27(15)22(32)17(13)23(33)35-24(10)36-25-21(31)20(30)19(29)16(9-28)34-25/h2-5,8,15-16,19-21,25-26,28-32H,6-7,9H2,1H3/t15-,16+,19+,20-,21+,25-/m0/s1

Mol Wt

498.4880000000002

Smiles

CC1=C(OC(=O)C2=C(N3CCC4=C(C3C=C12)NC5=CC=CC=C45)O)OC6C(C(C(C(O6)CO)O)O)O

Mol Log P

-1.374579999999998

In Ch Ikey

JQAWQLJCHXZJON-OUCBCNBBSA-N

Tcm Name

胆木

Tcm Name2

DAN MU

Mol2 Path

/TCM_database/2003_3d_all/6163.mol2

Reference

118, 1521

Num Hdonors

Tcm Name En

Medicinal Fatheadtree

Drug Likeness

0.253

Num Hacceptors

Isomeric Smiles

CC1=C(OC(=O)C2=C(N3CCC4=C([C@@H]3C=C12)NC5=CC=CC=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

CC1=C(OC(=O)C2=C(N3CCC4=C(C3C=C12)NC5=CC=CC=C45)O)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

121880-13-5DTXSID00153429(1S)-14-hydroxy-19-methyl-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),4,6,8,14,18,20-heptaen-16-one5H-Indolo(2,3-a)pyrano(3,4-g)quinolizin-5-one, 2-(beta-D-glucopyranosyloxy)-7,8,13,13b-tetrahydro-4-hydroxy-1-methyl-, (S)-

Molecular Weight

498.160

Molecular Weight

498.5 g/mol

Molecular Formula

C25H26N2O9

Molecular Formula

C25H26N2O9

Molecular Formula

C25H26N2O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.898

Quantitative Estimate Of Drug Likeness（Qed）

0.332