Asarinin
PubChem CID: 101612
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 133-05-1, Asarinin, 133-03-9, Episesamin, (+)-Episesamin, ASARININ (-), AI 3-21202, 1,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-, (-)-ASARININ 97, Asarinin, (+)-, C3RVX72NMG, F6PWY73ZGT, 5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole, (-)-Episesamin, 1-Asarinine, UNII-C3RVX72NMG, UNII-F6PWY73ZGT, Isosesamin, (-)-ASARININ 97, D-asarinin, NSC-31773, 1,3-BENZODIOXOLE, 5,5'-((1R,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, REL-, 5-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole, (+)-Asarinin, NSC 31773, Spectrum_001556, SpecPlus_000958, AI3-00810, AI3-21202, Spectrum2_000811, Spectrum3_001162, Spectrum4_001725, Spectrum5_000490, BSPBio_002743, KBioGR_002110, KBioSS_002036, MLS002473313, ASARININ D-FORM [MI], CHEMBL43469, DivK1c_007054, SCHEMBL976772, SPECTRUM1504180, SPBio_000701, ASARININ DL-FORM [MI], MEGxp0_001224, ASARININ, (+/-)-, ACon1_000986, KBio1_001998, KBio2_002036, KBio2_004604, KBio2_007172, KBio3_002243, DTXSID201033462, HMS2223C09, TNP00112, BDBM50101976, CCG-39667, (-)-Asarinin, >=98% (HPLC), AKOS040750231, FA73959, SDCCGMLS-0066831.P001, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (+)-, NCGC00017230-01, NCGC00169785-01, NCGC00169785-02, AS-76837, SMR001397394, C22587, D85162, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(1,3-benzodioxole), (1R,3aR,4S,6aR)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan, 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.BETA.,6A.ALPHA.)-, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3a alpha,4beta,6a alpha)-, 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.BETA.,6A.ALPHA.))-, 1H,3H-FURO(3,4-C)FURAN, 3A.BETA.,4,6,6A.BETA.-TETRAHYDRO-1.ALPHA.,4.BETA.-BIS(3,4-(METHYLENEDIOXY)PHENYL)-, (+)-, 5-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole, NCGC00169785-04!5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COccO5)cccc6))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P33261, P10635, P11712, Q16236, P83916, P43220, Q9NUW8, Q13148, Q9Y6L6, Q9NPD5, Q03431, P05177, n.a. |
| Iupac Name | 5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT213, NPT110, NPT212 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEYUIKBAABKQKQ-WZBLMQSHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -6.206 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.193 |
| Synonyms | l-asarinin |
| Esol Class | Soluble |
| Functional Groups | COC, c1cOCO1 |
| Compound Name | Asarinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9349580615384627 |
| Inchi | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cnidoscolus Texanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryobalanops Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Flaveria Bidentis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hymenaea Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lophocolea Bidentata (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ptelea Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sansevieria Ehrenbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Teucrium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Trichilia Dregeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Uvaria Ferruginea (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Veronica Anagallis-Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788172360818