IngredientID 7207

Pgb

C22H22O8

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: 9Ingredient: 1Target: 12Links: 21

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7207
Core Entity Id: 11192
Source Entity Count: 1
Preferred Name: Pgb
Name En
Pubchem Id: 101643291
Smiles Canonical: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C22H22O8
Molecular Weight: 414.4100
Inchikey: NXVJTGLCCSFGAT-QNDDJFOYSA-N
Inchi: InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19-,20-/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
Cas Id: 16481-54-2
Ob Score: 30.6080
Mol Logp: 0.2334
Num H Donors: 1
Num H Acceptors: 13
Num Rotatable Bonds: 4
Drug Likeness: 0.3310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(5R,5Ar,8Ar,9S)-5-Hydroxy-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(5R,5Ar,8Ar,9S)-5-Hydroxy-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5R,5aR,8aR,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5r,5ar,8ar,9s)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5r,5ar,8ar,9s)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

PGB

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pgb

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pgb

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pgb

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Podophyllotoxin glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Podophyllotoxin glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Podophyllotoxin glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

podophyllotoxin glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

盾叶鬼臼;桃儿七

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE GUI JIU;TAO ER QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common MayappIe;Common SinopodophyIIm

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

(5R,5aR,8aR,9R)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one

Role

alias

Source

TCMBank

Preferred

Name

(5R,5aR,8aR,9R)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one

Role

alias

Source

TCMBank

Preferred

Name

(5R,5aR,8aR,9R)-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one

Role

alias

Source

TCMBank

Preferred

Name

16481-54-2

Role

alias

Source

HERB_v2

Preferred

Name

16481-54-2

Role

alias

Source

itcmdb_public

Preferred

Name

4,6-O-Benzylide-beta-D-glucopyranosidepodophyllotoxin

Role

alias

Source

TCMBank

Preferred

Name

9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one (5R-(5alpha,5abeta,8aalpha,9alpha))-

Role

alias

Source

TCMBank

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-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-

Role

alias

Source

TCMBank

Preferred

Name

NSC 163024

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 163024

Role

alias

Source

HERB_v2

Preferred

Name

NSC 163024

Role

alias

Source

TCMBank

Preferred

Name

PODOPHYLLOTOXIN GLUCOSIDE

Role

alias

Source

TCMBank

Preferred

Name

Podophyllotoxin 4-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Podophyllotoxin 4-O-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Podophyllotoxin 4-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Podophyllotoxin beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Podophyllotoxin beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Podophyllotoxin beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Podophyllotoxin glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Podophyllotoxin glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Podophyllotoxin, 3-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Podophyllotoxin, 3-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Podophyllotoxin, 3-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Podophyllotoxin, beta-D-glucopyranoside (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Podophyllotoxin-beta-D-benzylidene glucoside

Role

alias

Source

TCMBank

Preferred

Name

SP-G Iia

Role

alias

Source

HERB_v2

Preferred

Name

SP-G Iia

Role

alias

Source

TCMBank

Preferred

Name

SP-G Iia

Role

alias

Source

itcmdb_public

Preferred

Name

L-Picropodophyllin 7'-O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

L-picropodophyllin 7'-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1400-92-6

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

CS-0890742

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12034

Role

alias

Source

itcmdb_public

Preferred

Name

Picropodophyllin 4-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllin-

Role

alias

Source

HERB_v2

Preferred

Name

Picropodophyllin-|A-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(5R,5Ar,8Ar,9S)-5-Hydroxy-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-OnePodophyllotoxin glucoside盾叶鬼臼;桃儿七DUN YE GUI JIU;TAO ER QICommon MayappIe;Common SinopodophyIIm(5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one(5R,5aR,8aR,9R)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one(5R,5aR,8aR,9R)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one(5R,5aR,8aR,9R)-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one16481-54-24,6-O-Benzylide-beta-D-glucopyranosidepodophyllotoxin9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one (5R-(5alpha,5abeta,8aalpha,9alpha))-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-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-NSC 163024Podophyllotoxin 4-O-glucosidePodophyllotoxin beta-D-glucosidePodophyllotoxin, 3-beta-D-glucopyranosidePodophyllotoxin, beta-D-glucopyranoside (8CI)Podophyllotoxin-beta-D-benzylidene glucosideSP-G IiaL-Picropodophyllin 7'-O--beta-D-glucopyranosideL-picropodophyllin 7'-o-beta-d-glucopyranoside1400-92-6A-D-glucosideCS-0890742HY-N12034Picropodophyllin 4-O-beta-D-glucosidePicropodophyllin-Picropodophyllin-|A-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

16481-54-2

Herb

HBIN011896HBIN039393HBIN040363HBIN033588

Npass

NPC152424NPC305954

Tcmid

318224268517325

Tcmsp

MOL001712MOL001713

Sym Map

SMIT04082SMIT04083

Tcm Id

170723702

Pub Chem

1016432911104794316117710918890

Tcmbank

TCMBANKIN013817TCMBANKIN022481TCMBANKIN029862TCMBANKIN056985

Etcm Ingredient

Podophyllotoxin glucosideL-Picropodophyllin 7'-O--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-4D705474ED0BITX-INGREDIENT-6B005C040330ITX-INGREDIENT-ABA2D5030838

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19-,20-/m0/s1InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1

Mol Wt

414.4100000000002576.5510000000005

Cas Id

16481-54-2

Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)Oc12c(OC([H])([H])O1)c([H])c([C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]3([H])O[H])[C@@]([H])(C([H])([H])OC4=O)[C@@]4([H])[C@]5([H])c6c([H])c(OC([H])([H])[H])c(O C([H])([H])[H])c(OC([H])([H])[H])c6[H])c5c2[H]

Mol Log P

0.23339999999999992.409200000000001

Version

v1,v2

In Ch Ikey

NXVJTGLCCSFGAT-QNDDJFOYSA-NYJGVMLPVUAXIQN-KJYZGMDISA-N

Ob Score

30.60830.6083557230.60835645.87545.87541445.87541437

Suppress

Tcm Name

盾叶鬼臼;桃儿七

Tcm Name2

DUN YE GUI JIU;TAO ER QI

Mol2 Path

/TCM_database/2003_3d_all/6958.mol2

Reference

661

Num Hdonors

Tcm Name En

Common MayappIe;Common SinopodophyIIm

Drug Likeness

0.3310.763

Num Hacceptors

138

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)OCOC1=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)O)O)O

Molecule Weight

414.44576.6

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OCOC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O

Molecular Weight

576.180

Molecular Weight

576.5 g/mol576.55

Molecular Formula

C28H32O13

Molecular Formula

C28H32O13

Molecular Formula

C22H22O8C28H32O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.897

Quantitative Estimate Of Drug Likeness（Qed）

0.331