IngredientID 29077

Papaverrubine e

C20H19NO6

Relationship Network

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29077
Core Entity Id: 35504
Source Entity Count: 1
Preferred Name: Papaverrubine e
Name En
Pubchem Id: 15558631
Smiles Canonical: COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6
Molecular Formula: C20H19NO6
Molecular Weight: 369.3730
Inchikey: XXNNKVDBGXCFHP-GGPKGHCWSA-N
Inchi: InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3
Isomeric Smiles: COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6
Cas Id
Ob Score
Mol Logp: 2.7473
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.8290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Papaverrubine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Papaverrubine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Papaverrubine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Papaverrubine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Papaverrubine e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Papaverrubine e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

papaverrubine e

Role

preferred

Source

TCMBank

Preferred

Yes

Name

丽春花

Role

TCM_name

Source

TCMBank

Preferred

Name

LI CHUN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Meconopsis spp.

Role

TCM_name2

Source

TCMBank

Preferred

Name

Corn Poppy

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Papaverrubine E

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Papaverrubine E

Role

alias

Source

itcmdb_public

Preferred

Name

15-Methoxy-5b,6,7,8,13b,15-hexahydro[1,3]dioxolo[4,5-H][1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepine #

Role

alias

Source

itcmdb_public

Preferred

Name

15-Methoxy-5b,6,7,8,13b,15-hexahydro[1,3]dioxolo[4,5-H][1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepine #

Role

alias

Source

HERB_v2

Preferred

Name

24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo(12.11.0.02,10.04,8.015,23.018,22)pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

Role

alias

Source

itcmdb_public

Preferred

Name

24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo(12.11.0.02,10.04,8.015,23.018,22)pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

Role

alias

Source

HERB_v2

Preferred

Name

6807-95-0

Role

alias

Source

itcmdb_public

Preferred

Name

6807-95-0

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601315715

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601315715

Role

alias

Source

HERB_v2

Preferred

Name

Papaverrubin E

Role

alias

Source

HERB_v2

Preferred

Name

Papaverrubin E

Role

alias

Source

itcmdb_public

Preferred

Name

Rheadan, 8-methoxy-2,3:10,11-bis(methylenebis(oxy))-, (8beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Rheadan, 8-methoxy-2,3:10,11-bis[methylenebis(oxy)]-, (8.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL678834

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL678834

Role

alias

Source

HERB_v2

Preferred

Name

papaverrubine a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Papaverrubine A丽春花LI CHUN HUAMeconopsis spp.Corn Poppy(+)-Papaverrubine E15-Methoxy-5b,6,7,8,13b,15-hexahydro[1,3]dioxolo[4,5-H][1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepine #24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo(12.11.0.02,10.04,8.015,23.018,22)pentacosa-2,4(8),9,15(23),16,18(22)-hexaene6807-95-0DTXSID601315715Papaverrubin ERheadan, 8-methoxy-2,3:10,11-bis(methylenebis(oxy))-, (8beta)-Rheadan, 8-methoxy-2,3:10,11-bis[methylenebis(oxy)]-, (8.beta.)-SCHEMBL678834

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038793HBIN038797

Npass

NPC244458

Tcmid

1661216616

Pub Chem

15558631601058

Tcmbank

TCMBANKIN045506TCMBANKIN048009TCMBANKIN061914

Etcm Ingredient

Papaverrubine A

Itcmdb Generated

ITX-INGREDIENT-362F10A3BB94ITX-INGREDIENT-4C5400B4AA59ITX-INGREDIENT-E2B0D69D1D42

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3/t17-,18-,20+/m1/s1

Mol Wt

369.3730000000002

Smiles

COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6

Mol Log P

2.747300000000001

In Ch Ikey

XXNNKVDBGXCFHP-GGPKGHCWSA-NXXNNKVDBGXCFHP-UHFFFAOYSA-N

Tcm Name

丽春花

Tcm Name2

LI CHUN HUAMeconopsis spp.

Mol2 Path

/TCM_database/2007_3d_all/16624.mol2/TCM_database/2007_3d_all/16628.mol2

Reference

1521, 2993660,1521, 2993, 2979

Num Hdonors

Tcm Name En

Corn Poppy

Drug Likeness

0.829

Num Hacceptors

Isomeric Smiles

COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@H](O1)C5=CC6=C(C=C5CCN4)OCO6

Canonical Smiles

COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6

Herb Alias Names

(+)-Papaverrubine ESCHEMBL678834DTXSID6013157156807-95-0

Molecular Weight

369.120

Molecular Weight

369.4 g/mol

Molecular Formula

C20H19NO6

Molecular Formula

C20H19NO6

Molecular Formula

C20H19NO6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.932

Quantitative Estimate Of Drug Likeness（Qed）

0.829