Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25463
- Core Entity Id
- 31497
- Source Entity Count
- 1
- Preferred Name
- Magnolin
- Name En
- Pubchem Id
- 169234
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4700
- Inchikey
- MFIHSKBTNZNJIK-RZTYQLBFSA-N
- Inchi
- InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.8048
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
magnolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-magnolin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-magnolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
1275595-33-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1275595-33-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
31008-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
31008-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
95DA2NWV8P
Role
alias
Source
HERB_v2
Preferred
No
Name
95DA2NWV8P
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519926
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519926
Role
alias
Source
HERB_v2
Preferred
No
Name
MEDIORESINOL DIMETHYL ETHER
Role
alias
Source
HERB_v2
Preferred
No
Name
MEDIORESINOL DIMETHYL ETHER
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-magnolin(1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan1275595-33-91H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-31008-18-195DA2NWV8PCHEMBL519926MEDIORESINOL DIMETHYL ETHER
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034249
Npass
NPC82862
Tcmid
13380
Sym Map
SMIT25283
Tcm Id
2832
Pub Chem
169234
Tcmbank
TCMBANKIN034918
Etcm Ingredient
Magnolin
Itcmdb Generated
ITX-INGREDIENT-1D871EAE1EAFITX-INGREDIENT-3C15F69ED13B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
Mol Wt
416.4700000000002
Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
Mol Log P
3.804800000000003
Version
v2
In Ch Ikey
MFIHSKBTNZNJIK-RZTYQLBFSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.68
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
Herb Alias Names
31008-18-1(+)-magnolin(+/-)-Magnolin1275595-33-995DA2NWV8P(1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furanCHEMBL5199261H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-MEDIORESINOL DIMETHYL ETHER
Molecular Weight
416.180
Molecular Weight
416.5 g/mol
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.438
Quantitative Estimate Of Drug Likeness（Qed）
0.680