ITCMDBv1
IngredientID 5903

4-demethyl-picropodophyllotoxin

C21H20O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5903
Core Entity Id
9746
Source Entity Count
1
Preferred Name
4-demethyl-picropodophyllotoxin
Name En
Pubchem Id
456051
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Molecular Formula
C21H20O8
Molecular Weight
400.3830
Inchikey
YVCVYCSAAZQOJI-FTNBBQJZSA-N
Inchi
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18+,19-/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
Cas Id
Ob Score
Mol Logp
2.1062
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.7550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4-Demethyl-picropodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Demethyl-picropodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-demethyl-picropodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-demethyl-picropodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桃儿七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAO ER QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Sinopodophyllm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
112066-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
112066-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Demethylpicropodophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Demethylpicropodophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Demethylpicropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Demethylpicropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-demethyl-podophyllotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3349967
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3349967
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25527002
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25527002
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

桃儿七TAO ER QICommon Sinopodophyllm(5R,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one112066-16-74'-Demethylpicropodophyllin4'-Demethylpicropodophyllotoxin4-demethyl-podophyllotoxin5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]CHEMBL3349967SCHEMBL25527002

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010317
Npass
NPC91634
Tcmid
5090
Pub Chem
456051
Tcmbank
TCMBANKIN026624TCMBANKIN061759
Etcm Ingredient
4-Demethyl-picropodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-41F0E1403959ITX-INGREDIENT-559125CE72A5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18+,19-/m0/s1
Mol Wt
400.3830000000002
Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Mol Log P
2.1062
In Ch Ikey
YVCVYCSAAZQOJI-FTNBBQJZSA-N
Tcm Name
桃儿七
Tcm Name2
TAO ER QI
Mol2 Path
/TCM_database/2007_3d_all/05091.mol2
Reference
3543
Num Hdonors
2
Tcm Name En
Common Sinopodophyllm
Drug Likeness
0.755
Num Hacceptors
8
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
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Herb Alias Names
4'-Demethylpicropodophyllin112066-16-74'-DemethylpicropodophyllotoxinCHEMBL3349967SCHEMBL25527002(5R,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]
Molecular Weight
400.120
Molecular Weight
400.4 g/mol
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.755