IngredientID 5901

4-demethylepipodophyllotoxin 7'-o-beta-d-glu-copyranoside

C27H30O13

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 1Ingredient: 1Target: 3Links: 7

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5901
Core Entity Id: 9744
Source Entity Count: 1
Preferred Name: 4-demethylepipodophyllotoxin 7'-o-beta-d-glu-copyranoside
Name En
Pubchem Id: 159949
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C27H30O13
Molecular Weight: 562.5240
Inchikey: FOVRGQUEGRCWPD-BRLGUANISA-N
Inchi: InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.0696
Num H Donors: 5
Num H Acceptors: 13
Num Rotatable Bonds: 6
Drug Likeness: 0.2950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

4-Demethyl-picropodophyllotoxin 7'-O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-Demethylepipodophyllotoxin 7'-O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-demethylepipodophyllotoxin 7'-o-beta-d-glu-copyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-demethylepipodophyllotoxin 7'-o-beta-d-glu-copyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Role

alias

Source

HERB_v2

Preferred

Name

23363-35-1

Role

alias

Source

HERB_v2

Preferred

Name

23363-35-1

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)

Role

alias

Source

HERB_v2

Preferred

Name

4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Demethylepipodophyllotoxin-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Demethylepipodophyllotoxin-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

4-demethylepipodophyllotoxin 7'-o-β-d-glu-copyranoside

Role

alias

Source

TCMBank

Preferred

Name

C2G3ZRK3U4

Role

alias

Source

HERB_v2

Preferred

Name

C2G3ZRK3U4

Role

alias

Source

itcmdb_public

Preferred

Name

Etoposide Impurity D

Role

alias

Source

HERB_v2

Preferred

Name

Etoposide Impurity D

Role

alias

Source

itcmdb_public

Preferred

Name

Lignan P

Role

alias

Source

HERB_v2

Preferred

Name

Lignan P

Role

alias

Source

itcmdb_public

Preferred

Name

Pptoxin II

Role

alias

Source

HERB_v2

Preferred

Name

Pptoxin II

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-C2G3ZRK3U4

Role

alias

Source

HERB_v2

Preferred

Name

UNII-C2G3ZRK3U4

Role

alias

Source

itcmdb_public

Preferred

Name

4-Demethyl-picropodophyllotoxin 7'-O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-demethyl-picropodophyllotoxin 7'-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4'-Demethylpicropodophyllin, beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

6I1J8IM5I7

Role

alias

Source

HERB_v2

Preferred

Name

7598-48-3

Role

alias

Source

HERB_v2

Preferred

Name

Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aS,8aR,9R)-

Role

alias

Source

HERB_v2

Preferred

Name

NSC-403178

Role

alias

Source

HERB_v2

Preferred

Name

PICROPODOPHYLLOTOXIN, 4'-DEMETHYL-, .BETA.-D-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodophyllin, 4'-demethyl-, beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllotoxin, 4'-demethyl-, beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6I1J8IM5I7

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

4-Demethyl-picropodophyllotoxin 7'-O-β-D-glucopyranoside4-Demethylepipodophyllotoxin 7'-O--beta-D-glucopyranoside(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one23363-35-14'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside4'-Demethylepipodophyllotoxin-beta-D-glucoside4-demethylepipodophyllotoxin 7'-o-β-d-glu-copyranosideC2G3ZRK3U4Etoposide Impurity DLignan PPptoxin IIUNII-C2G3ZRK3U44-Demethyl-picropodophyllotoxin 7'-O--beta-D-glucopyranoside4-demethyl-picropodophyllotoxin 7'-o-beta-d-glucopyranoside4'-Demethylpicropodophyllin, beta-D-glucopyranoside6I1J8IM5I77598-48-3Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aS,8aR,9R)-NSC-403178PICROPODOPHYLLOTOXIN, 4'-DEMETHYL-, .BETA.-D-GLUCOSIDEPicropodophyllin, 4'-demethyl-, beta-D-glucopyranosidePicropodophyllotoxin, 4'-demethyl-, beta-D-glucosideUNII-6I1J8IM5I7

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN010315HBIN010318

Npass

NPC116759NPC40370

Tcmid

50775091

Pub Chem

15994910844308

Tcmbank

TCMBANKIN003423TCMBANKIN061760

Etcm Ingredient

4-Demethylepipodophyllotoxin 7'-O--beta-D-glucopyranoside4-Demethyl-picropodophyllotoxin 7'-O--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-DD6332EF0D26ITX-INGREDIENT-DDB06B412063ITX-INGREDIENT-1089A6DBF753

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1

Mol Wt

562.5240000000005

Smiles

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O

Mol Log P

-0.06960000000000038

In Ch Ikey

FOVRGQUEGRCWPD-BRLGUANISA-N

Tcm Name

桃儿七

Tcm Name2

TAO ER QI

Mol2 Path

/TCM_database/2007_3d_all/05092.mol2

Reference

3543

Num Hdonors

Tcm Name En

Common Sinopodophyllm

Drug Likeness

0.295

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

Lignan P23363-35-1Pptoxin II4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside4'-Demethylepipodophyllotoxin-beta-D-glucosideC2G3ZRK3U4(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)Etoposide Impurity DUNII-C2G3ZRK3U4

Molecular Weight

562.170

Molecular Formula

C27H30O13

Molecular Formula

C27H30O13

Molecular Formula

C27H30O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.746

Quantitative Estimate Of Drug Likeness（Qed）

0.295