IngredientID 31084

Pumiloside

C26H28N2O9

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31084
Core Entity Id: 37736
Source Entity Count: 1
Preferred Name: Pumiloside
Name En
Pubchem Id: 10346314
Smiles Canonical: C=CC1C2CC3C4=C(CN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
Molecular Formula: C26H28N2O9
Molecular Weight: 512.5150
Inchikey: ODQBQUXGRYBRTP-FWMZWJSFSA-N
Inchi: InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1
Isomeric Smiles: C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
Cas Id
Ob Score
Mol Logp: -0.2098
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pumiloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pumiloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pumiloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pumiloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

短小蛇根草

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN XIAO SHE GEN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dwarf Ophiorrhiza

Role

TCM_name_en

Source

TCMBank

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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

Role

alias

Source

itcmdb_public

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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

Role

alias

Source

HERB_v2

Preferred

Name

126722-26-7

Role

alias

Source

HERB_v2

Preferred

Name

126722-26-7

Role

alias

Source

itcmdb_public

Preferred

Name

14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-

Role

alias

Source

HERB_v2

Preferred

Name

14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001104

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_001104

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763317

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763317

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80683

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80683

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401318337

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401318337

Role

alias

Source

HERB_v2

Preferred

Name

HY-N11711

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11711

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001994

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001994

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

短小蛇根草DUAN XIAO SHE GEN CAODwarf Ophiorrhiza(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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione126722-26-714H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-ACon1_001104AKOS040763317CHEBI:80683DTXSID401318337HY-N11711MEGxp0_001994

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041289

Tcmid

18185

Pub Chem

1034631414440700

Tcmbank

TCMBANKIN047288

Etcm Ingredient

Pumiloside

Itcmdb Generated

ITX-INGREDIENT-D62009829AAB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

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

Mol Wt

512.5150000000002

Mol Log P

-0.2097999999999997

In Ch Ikey

ODQBQUXGRYBRTP-FWMZWJSFSA-N

Tcm Name

短小蛇根草

Tcm Name2

DUAN XIAO SHE GEN CAO

Mol2 Path

/TCM_database/2007_3d_all/18199.mol2

Reference

1521, 3074, 4097, 4527

Num Hdonors

Tcm Name En

Dwarf Ophiorrhiza

Drug Likeness

0.349

Num Hacceptors

Isomeric Smiles

C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4

Canonical Smiles

C=CC1C2CC3C4=C(CN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4

Herb Alias Names

126722-26-7(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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-MEGxp0_001994ACon1_001104CHEBI:80683DTXSID401318337HY-N11711AKOS040763317

Molecular Weight

512.180

Molecular Weight

512.5 g/mol

Molecular Formula

C26H28N2O9

Molecular Formula

C26H28N2O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.971

Quantitative Estimate Of Drug Likeness（Qed）

0.349