Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5896
- Core Entity Id
- 9739
- Source Entity Count
- 1
- Preferred Name
- 4'-demethyldehydropodophyllotoxin
- Name En
- Pubchem Id
- 15232507
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
- Molecular Formula
- C21H16O8
- Molecular Weight
- 396.3510
- Inchikey
- BBMUNWUDCBRTKC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O8/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/h3-6,22-23H,7-8H2,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
- Cas Id
- Ob Score
- Mol Logp
- 3.3343
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-Demethyldehydropodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-demethyldehydropodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-demethyldehydropodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-demethyldehydropodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
117669-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
117669-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4 inverted exclamation mark -Demethyldehydropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4 inverted exclamation mark -Demethyldehydropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Demethyl-Dehydropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Demethyl-Dehydropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL521394
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521394
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159381
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0159381
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60348
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60348
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9318
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9318
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
117669-31-54 inverted exclamation mark -Demethyldehydropodophyllotoxin4-Demethyl-Dehydropodophyllotoxin5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneCHEMBL521394CS-0159381DA-60348HY-N9318
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010312
Npass
NPC117911
Tcmid
5069
Pub Chem
15232507
Tcmbank
TCMBANKIN047187
Etcm Ingredient
4'-Demethyldehydropodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-4DFAA93EAC62
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H16O8/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/h3-6,22-23H,7-8H2,1-2H3
Mol Wt
396.3510000000002
Smiles
COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Mol Log P
3.334300000000002
In Ch Ikey
BBMUNWUDCBRTKC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05070.mol2
Reference
4801
Num Hdonors
2
Drug Likeness
0.65
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Herb Alias Names
117669-31-55-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one4 inverted exclamation mark -Demethyldehydropodophyllotoxin5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-oneCHEMBL5213944-Demethyl-DehydropodophyllotoxinHY-N9318DA-60348CS-0159381
Molecular Weight
396.080
Molecular Weight
396.3 g/mol
Molecular Formula
C21H16O8
Molecular Formula
C21H16O8
Molecular Formula
C21H16O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.598
Quantitative Estimate Of Drug Likeness（Qed）
0.650