Rocaglamide
PubChem CID: 331783
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| Compound Synonyms | Rocaglamide, 84573-16-0, Roc-A, CHEBI:66309, (-)-ROCAGLAMIDE, NSC 326408, NSC-326408, MLS002701812, Rocaglamide A, CHEMBL438139, FRG4N852F7, DTXSID101004852, NSC326408, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide, 1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-, (-)-(1alpha,2alpha,3beta,3abeta,8bbeta)-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-1H-cyclopenta(b)benzofuran-2-carboxamide, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-2-carboxamide, (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide, C29H31NO7, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo(b)cyclopenta(d)furan-2-carboxamide, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-2-carboxamide, 1H-Cyclopenta[b]benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-, 2,3,3a,8b-Tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-1H-cyclopenta(b)benzofuran-2-carboxamide (1alpha,2alpha,3beta,3abeta,8bbeta)-(-)-, Rocaglamide, Rocaglamide A, SCHEMBL752144, DTXCID901431744, EX-A3220, BDBM50196926, s7428, AT25539, CS-5246, DB15495, AC-36727, AS-79589, DA-67269, HY-19356, NCI60_002832, SMR001565405, B603847K064, Q3437403, BRD-K97248244-001-01-8, BRD-K97248244-001-02-6, (1R,2R,3S,3aR,8bS)-2,3,3a,8b-Tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-1H-cyclopenta[b]benzofuran-2-carboxamide, (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0(2),?]dodeca-1(8),9,11-triene-4-carboxamide, 117894-34-5, 1H-Cyclopenta[b]benzofuran-2-carboxamide,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy- 3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, [1R-(1.alpha.,2.alpha.,3.beta.,3a.beta.,8b.beta.)]-, 1H-Cyclopenta[b]benzofuran-2-carboxamide,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy- 3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-,(1R,2R,3S,3aR,8bS)-, RCG |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 |
| Deep Smiles | COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)NC)C))))O)))cOC))ccc6)OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 |
| Classyfire Subclass | Flavaglines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., Q04206, P19838, Q16236, O75496, Q99700, P01215, Q9NUW8, O75874, Q13148, P37840, P60842 |
| Iupac Name | (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT721, NPT163, NPT3820 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H31NO7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAPAQENNNINUPW-IDAMAFBJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.695 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.208 |
| Synonyms | rocaglamide |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C(C)=O, CO, cOC |
| Compound Name | Rocaglamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 505.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.6554154000000025 |
| Inchi | InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 |
| Smiles | CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Streptocaulon Juventas (Plant) Rel Props:Source_db:cmaup_ingredients