Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5900
- Core Entity Id
- 9743
- Source Entity Count
- 1
- Preferred Name
- 4'-demethyldesoxypodophyllotoxin-4-o-beta-d-glucoside
- Name En
- Pubchem Id
- 12311205
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4C(CC5=CC6=C(C=C35)OCO6)COC4=O
- Molecular Formula
- C27H30O12
- Molecular Weight
- 546.5250
- Inchikey
- QMXNRLBPHJPLKV-QNRBAVQLSA-N
- Inchi
- InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O
- Cas Id
- Ob Score
- Mol Logp
- 0.0884
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-demethyldesoxypodophyllotoxin-4-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-demethyldesoxypodophyllotoxin-4-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
78178-42-4
Role
alias
Source
HERB_v2
Preferred
No
Name
78178-42-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1778163
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1778163
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside78178-42-4CHEMBL1778163
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010314
Npass
NPC115624
Tcmid
5074
Pub Chem
12311205
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1
Mol Wt
546.5250000000003
Mol Log P
0.08840000000000003
In Ch Ikey
QMXNRLBPHJPLKV-QNRBAVQLSA-N
Num Hdonors
4
Drug Likeness
0.362
Num Hacceptors
12
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4C(CC5=CC6=C(C=C35)OCO6)COC4=O
Herb Alias Names
4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one78178-42-4CHEMBL1778163
Molecular Formula
C27H30O12
Num Rotatable Bonds
6