Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31978
- Core Entity Id
- 38733
- Source Entity Count
- 1
- Preferred Name
- Rocaglamide derivative 7
- Name En
- Pubchem Id
- 10623340
- Smiles Canonical
- COC1=CC2=C(C(=C1)OC)C3(C(CC(C3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O
- Molecular Formula
- C26H24O7
- Molecular Weight
- 448.4710
- Inchikey
- ZPHNJERYFDKEMS-LHVBDCGNSA-N
- Inchi
- InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4564
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocaglamide derivative 7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rocaglamide derivative 7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocaglamide derivative 7
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aglaia spectabilis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1R,3S,3AR,8bS)-3a-(benzo[d][1,3]dioxol-5-yl)-6,8-dimethoxy-3-phenyl-1,2,3,3a-tetrahydro-8bH-cyclopenta[b]benzofuran-1,8b-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,3AR,8bS)-3a-(benzo[d][1,3]dioxol-5-yl)-6,8-dimethoxy-3-phenyl-1,2,3,3a-tetrahydro-8bH-cyclopenta[b]benzofuran-1,8b-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332223
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2332223
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aglaia spectabilis(1R,3S,3AR,8bS)-3a-(benzo[d][1,3]dioxol-5-yl)-6,8-dimethoxy-3-phenyl-1,2,3,3a-tetrahydro-8bH-cyclopenta[b]benzofuran-1,8b-diol8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-CHEMBL2332223
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042381
Npass
NPC189730
Tcmid
18872
Pub Chem
10623340
Tcmbank
TCMBANKIN041465
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1
Mol Wt
448.4710000000001
Mol Log P
3.456400000000002
In Ch Ikey
ZPHNJERYFDKEMS-LHVBDCGNSA-N
Tcm Name2
Aglaia spectabilis
Mol2 Path
/TCM_database/2007_3d_all/18887.mol2
Reference
3978
Num Hdonors
2
Drug Likeness
0.632
Num Hacceptors
7
Isomeric Smiles
COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O
Canonical Smiles
COC1=CC2=C(C(=C1)OC)C3(C(CC(C3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O
Herb Alias Names
8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-CHEMBL2332223(1R,3S,3AR,8bS)-3a-(benzo[d][1,3]dioxol-5-yl)-6,8-dimethoxy-3-phenyl-1,2,3,3a-tetrahydro-8bH-cyclopenta[b]benzofuran-1,8b-diol
Molecular Formula
C26H24O7
Num Rotatable Bonds
4