IngredientID 22812

Podophyllotoxone

C22H20O8

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Herb: 11Ingredient: 1Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22812
Core Entity Id: 28541
Source Entity Count: 1
Preferred Name: Podophyllotoxone
Name En
Pubchem Id: 11189106
Smiles Canonical: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
Molecular Formula: C22H20O8
Molecular Weight: 412.3940
Inchikey: ISCQYPPCSYRZOT-BKTGTZMESA-N
Inchi: InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
Cas Id: 477-49-6
Ob Score: 49.6147
Mol Logp: 2.5585
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.7080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isopicropodophyllone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isopicropodophyllone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isopicropodophyllone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isopicropodophyllone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Podophyllotoxone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Podophyllotoxone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Podophyllotoxone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Podophyllotoxone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Podophyllotoxone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

六角莲

Role

TCM_name

Source

TCMBank

Preferred

Name

LIU JIAO LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sixangular Dysosma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

TCMBank

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxole-5,8-quinone

Role

alias

Source

TCMBank

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

(5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-(2)benzofuro(5,6-f)(1,3)benzodioxole-5,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

(5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-(2)benzofuro(5,6-f)(1,3)benzodioxole-5,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

477-49-6

Role

alias

Source

itcmdb_public

Preferred

Name

477-49-6

Role

alias

Source

HERB_v2

Preferred

Name

477-49-6

Role

alias

Source

TCMBank

Preferred

Name

55515-07-6

Role

alias

Source

HERB_v2

Preferred

Name

55515-07-6

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9DV5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9DV5

Role

alias

Source

HERB_v2

Preferred

Name

AO-228/21208001

Role

alias

Source

HERB_v2

Preferred

Name

AO-228/21208001

Role

alias

Source

itcmdb_public

Preferred

Name

AO-228/21208002

Role

alias

Source

HERB_v2

Preferred

Name

AO-228/21208002

Role

alias

Source

itcmdb_public

Preferred

Name

C10875

Role

alias

Source

itcmdb_public

Preferred

Name

C10875

Role

alias

Source

TCMBank

Preferred

Name

C10875

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8281

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8281

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1778160

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1778160

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0648226

Role

alias

Source

HERB_v2

Preferred

Name

CS-0648226

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11505

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11505

Role

alias

Source

HERB_v2

Preferred

Name

MFCD02183443

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD02183443

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllon

Role

alias

Source

TCMBank

Preferred

Name

Picropodophyllotoxone

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodophyllotoxone

Role

alias

Source

HERB_v2

Preferred

Name

Podophyllotoxone

Role

alias

Source

TCMBank

Preferred

Name

picropodophyllone

Role

alias

Source

TCMBank

Preferred

Name

Picropodophyllone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

桃儿七

Role

TCM_name

Source

TCMBank

Preferred

Name

TAO ER QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Sinopodophyllm

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Picropodopyllone

Role

alias

Source

HERB_v2

Preferred

Name

(5R)-5,8,8abeta,9-Tetrahydro-5beta-(3,4,5-trimethoxyphenyl)furo[3',4'

Role

alias

Source

HERB_v2

Preferred

Name

(5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

477-48-5

Role

alias

Source

itcmdb_public

Preferred

Name

5a,6,8a,9-Tetrahydro-9-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5,8-dione (5aR-(5aalpha,8aalpha,9aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5,8-dione, 5a,6,8a,9-tetrahydro-9-(3,4,5-trimethoxyphenyl)-, (5aR-(5aalpha,8aalpha,9aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodopyllotoxon

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodopyllotoxone

Role

alias

Source

itcmdb_public

Preferred

Name

isopicropodophyllone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isopicropodophyllone六角莲LIU JIAO LIANSixangular Dysosma(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxole-5,8-dione(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxole-5,8-quinone(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxole-5,8-dione(5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-(2)benzofuro(5,6-f)(1,3)benzodioxole-5,8-dione477-49-655515-07-6AC1L9DV5AO-228/21208001AO-228/21208002C10875CHEBI:8281CHEMBL1778160CS-0648226HY-N11505MFCD02183443PicropodophyllonPicropodophyllotoxonepicropodophyllone桃儿七TAO ER QICommon Sinopodophyllm(-)-Picropodopyllone(5R)-5,8,8abeta,9-Tetrahydro-5beta-(3,4,5-trimethoxyphenyl)furo[3',4'(5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione477-48-55a,6,8a,9-Tetrahydro-9-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5,8-dione (5aR-(5aalpha,8aalpha,9aalpha))-Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5,8-dione, 5a,6,8a,9-tetrahydro-9-(3,4,5-trimethoxyphenyl)-, (5aR-(5aalpha,8aalpha,9aalpha))-PicropodopyllotoxonPicropodopyllotoxone

Cross References

Trusted external identifiers retained for this final record.

Cas

477-49-6477-48-5

Herb

HBIN031027HBIN039891HBIN040364HBIN039892

Npass

NPC169037NPC239890NPC209411

Tcmid

11589175801732736078

Tcmsp

MOL001715MOL001708

Sym Map

SMIT04084SMIT04079

Tcm Id

230143376

Pub Chem

111891064430143083574

Tcmbank

TCMBANKIN007657TCMBANKIN039129TCMBANKIN061782TCMBANKIN042631

Etcm Ingredient

IsopicropodophyllonePodophyllotoxonePicropodophyllone

Itcmdb Generated

ITX-INGREDIENT-46D920FCBCEFITX-INGREDIENT-4A496ECA278DITX-INGREDIENT-55D20B64542CITX-INGREDIENT-61EFCC9BC855ITX-INGREDIENT-5059DEF05EB9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19+/m1/s1

Mol Wt

412.3940000000002

Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

Mol Log P

2.5585

Version

v1,v2

In Ch Ikey

ISCQYPPCSYRZOT-BKTGTZMESA-NISCQYPPCSYRZOT-ZNOIYHFQSA-N

Ob Score

49.6146577749.61465849.615

Suppress

Tcm Name

六角莲

Tcm Name2

LIU JIAO LIAN

Mol2 Path

/TCM_database/2007_3d_all/11592.mol2

Reference

5, 5508

Num Hdonors

Tcm Name En

Sixangular Dysosma

Drug Likeness

0.708

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

Molecule Weight

412.42

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

Herb Alias Names

55515-07-6Picropodophyllotoxone(5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-(2)benzofuro(5,6-f)(1,3)benzodioxole-5,8-dione(5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dioneCHEMBL1778160HY-N11505CS-0648226AO-228/21208001AO-228/21208002

Molecular Weight

412.120

Molecular Weight

412.39412.4 g/mol

Molecular Formula

C22H20O8

Molecular Formula

C22H20O8

Molecular Formula

C22H20O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.600

Quantitative Estimate Of Drug Likeness（Qed）

0.672