IngredientID 31977

Rocaglamide derivative 1

C26H26O6

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31977
Core Entity Id: 38732
Source Entity Count: 1
Preferred Name: Rocaglamide derivative 1
Name En
Pubchem Id: 393602
Smiles Canonical: COC1=CC=C(C=C1)C23C(CC(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
Molecular Formula: C26H26O6
Molecular Weight: 434.4880
Inchikey: RRVZOJQBRVGMMK-HCBGRYSISA-N
Inchi: InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
Isomeric Smiles: COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
Cas Id
Ob Score
Mol Logp: 3.7363
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 5
Drug Likeness: 0.6370
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Rocaglamide derivative 1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rocaglamide derivative 1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rocaglamide derivative 1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

米仔兰

Role

TCM_name

Source

TCMBank

Preferred

Name

MI ZI LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chu-lan Tree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3S,3aR,8bS)-6,8-Dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1,8b-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3S,3aR,8bS)-6,8-Dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1,8b-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1,8b-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

Role

alias

Source

HERB_v2

Preferred

Name

147059-46-9

Role

alias

Source

itcmdb_public

Preferred

Name

147059-46-9

Role

alias

Source

HERB_v2

Preferred

Name

8bH-Cyclopenta[b]benzofuran-1,8b-diol, 1,2,3,3a-tetrahydro-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,3S,3aR,8bS)-

Role

alias

Source

itcmdb_public

Preferred

Name

8bH-Cyclopenta[b]benzofuran-1,8b-diol, 1,2,3,3a-tetrahydro-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,3S,3aR,8bS)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL468454

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL468454

Role

alias

Source

HERB_v2

Preferred

Name

Ferrugin

Role

alias

Source

HERB_v2

Preferred

Name

Ferrugin

Role

alias

Source

itcmdb_public

Preferred

Name

Rocaglaol

Role

alias

Source

HERB_v2

Preferred

Name

Rocaglaol

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL750024

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL750024

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

米仔兰MI ZI LANChu-lan Tree(1R,3S,3aR,8bS)-6,8-Dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1,8b-diol(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1,8b-diol(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol147059-46-98bH-Cyclopenta[b]benzofuran-1,8b-diol, 1,2,3,3a-tetrahydro-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,3S,3aR,8bS)-CHEMBL468454FerruginRocaglaolSCHEMBL750024

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042380

Npass

NPC184607

Tcmid

18868

Pub Chem

393602

Tcmbank

TCMBANKIN043058

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1

Mol Wt

434.4880000000001

Mol Log P

3.736300000000004

In Ch Ikey

RRVZOJQBRVGMMK-HCBGRYSISA-N

Tcm Name

米仔兰

Tcm Name2

MI ZI LAN

Mol2 Path

/TCM_database/2007_3d_all/18883.mol2

Reference

3978

Num Hdonors

Tcm Name En

Chu-lan Tree

Drug Likeness

0.637

Num Hacceptors

Isomeric Smiles

COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5

Canonical Smiles

COC1=CC=C(C=C1)C23C(CC(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5

Herb Alias Names

Rocaglaol147059-46-9(+/-)-Rocaglaol(1R,3S,3aR,8bS)-6,8-Dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1,8b-diol(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diolFerrugin8bH-Cyclopenta[b]benzofuran-1,8b-diol, 1,2,3,3a-tetrahydro-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,3S,3aR,8bS)-(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1,8b-diolSCHEMBL750024CHEMBL468454

Molecular Formula

C26H26O6

Num Rotatable Bonds