IngredientID 24905

L-picropodophyllin 7'-o-(beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside)

C34H42O18

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24905
Core Entity Id: 30878
Source Entity Count: 1
Preferred Name: L-picropodophyllin 7'-o-(beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside)
Name En
Pubchem Id: 10919696
Smiles Canonical: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Molecular Formula: C34H42O18
Molecular Weight: 738.6920
Inchikey: XHMZLRFGDPKVBR-FXQJJEIKSA-N
Inchi: InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33+,34-/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1OC)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9424
Num H Donors: 7
Num H Acceptors: 18
Num Rotatable Bonds: 10
Drug Likeness: 0.1310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

L-Picropodophyllin 7'-O-(-beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

L-picropodophyllin 7'-o-(beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

L-picropodophyllin 7'-o-(beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

619296-83-2

Role

alias

Source

itcmdb_public

Preferred

Name

619296-83-2

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucopyranosyl-(1 inverted exclamation marku6)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1778164

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1778164

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0890747

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0890747

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12035

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12035

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllin-4-O-

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodophyllin-4-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

L-Picropodophyllin 7'-O-(-beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside)619296-83-2A-D-glucopyranosideA-D-glucopyranosyl-(1 inverted exclamation marku6)-CHEMBL1778164CS-0890747HY-N12035Picropodophyllin-4-O-Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosidePicropodophyllin-4-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033589

Npass

NPC306475

Tcmid

17326

Pub Chem

10919696

Etcm Ingredient

L-Picropodophyllin 7'-O-(-beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside)

Itcmdb Generated

ITX-INGREDIENT-73794F1C9A3B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33+,34-/m0/s1

Mol Wt

738.6920000000007

Mol Log P

-1.942399999999996

In Ch Ikey

XHMZLRFGDPKVBR-FXQJJEIKSA-N

Num Hdonors

Drug Likeness

0.131

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1OC)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O

Herb Alias Names

Picropodophyllin-4-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranoside619296-83-2CHEMBL1778164HY-N12035CS-0890747Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside

Molecular Weight

738.240

Molecular Formula

C34H42O18

Molecular Formula

C34H42O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.098

Quantitative Estimate Of Drug Likeness（Qed）

0.131