Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26371
- Core Entity Id
- 32502
- Source Entity Count
- 1
- Preferred Name
- Methylrocaglate
- Name En
- Pubchem Id
- 393601
- Smiles Canonical
- COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
- Molecular Formula
- C28H28O8
- Molecular Weight
- 492.5240
- Inchikey
- VFTGDXPPYSWBSO-GWNOIRNCSA-N
- Inchi
- InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.1354
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl rocaglate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylrocaglate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylrocaglate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methylrocaglate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
143901-35-3
Role
alias
Source
HERB_v2
Preferred
No
Name
143901-35-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AGLAFOLIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AGLAFOLIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Aglafoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aglafoline
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65374
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65374
Role
alias
Source
itcmdb_public
Preferred
No
Name
CMLDBU00002646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CMLDBU00002646
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl rocaglate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl rocaglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL748617
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL748617
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl rocaglate143901-35-3AGLAFOLINAglafolineCHEBI:65374CMLDBU00002646SCHEMBL748617methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylatemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylatemethyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035413
Npass
NPC73422
Tcmid
14706
Pub Chem
393601
Tcmbank
TCMBANKIN034345
Etcm Ingredient
Methyl rocaglate
Itcmdb Generated
ITX-INGREDIENT-7D8C99AC4E4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
Mol Wt
492.5240000000002
Smiles
COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
Mol Log P
3.135400000000002
In Ch Ikey
VFTGDXPPYSWBSO-GWNOIRNCSA-N
Num Hdonors
2
Drug Likeness
0.506
Num Hacceptors
8
Isomeric Smiles
COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
Canonical Smiles
COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
Herb Alias Names
Aglafoline143901-35-3AGLAFOLINMethyl rocaglateCHEBI:65374CMLDBU00002646methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylatemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylatemethyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylateSCHEMBL748617
Molecular Weight
492.180
Molecular Weight
492.5 g/mol
Molecular Formula
C28H28O8
Molecular Formula
C28H28O8
Molecular Formula
C28H28O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.254
Quantitative Estimate Of Drug Likeness（Qed）
0.506