Macelignan
PubChem CID: 10404245
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| Compound Synonyms | Macelignan, ANWULIGAN, 107534-93-0, Anwulignan, (+)-Anwulignan, austrobailignan 6, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-, MLS000728494, (8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane, 8PP3614Z43, SMR000445701, (+)-Anwulignan, Anwuligan, 4-((2S,3R)-4-(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol, UNII-8PP3614Z43, HMS2219A18, MFCD09953803, Macelignan (Standard), CHEMBL254071, SCHEMBL1783132, Macelignan, >=98% (HPLC), BDBM90735, CHEBI:94153, HY-N0064R, DTXSID00148077, cid_10404245, QDDILOVMGWUNGD-UONOGXRCSA-N, HMS3886J18, HY-N0064, s9146, AKOS037645016, CCG-267793, CS-3657, DB14129, FA42752, AC-33989, AS-56147, DA-61151, NS00070823, Q6723225, BRD-K94948151-001-07-4, (2r,3s)-1-(3,4-methylenedioxyphenyl)-2,3-dimethyl-4-(4-hydroxy-3-methoxyphenyl)-butane, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COcccccc6O))))C[C@@H][C@@H]Ccccccc6)OCO5)))))))))C))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P10636, Q13315, P10253, P84022, P24387, O75496, Q99700, Q77YF9, Q13526, Q9NUW8, Q13148, O94782, Q8WZA2, P05067, P0DTD1 |
| Iupac Name | 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT51, NPT524, NPT60 |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDDILOVMGWUNGD-UONOGXRCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.474 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.305 |
| Synonyms | macelignan |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | Macelignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.100929600000001 |
| Inchi | InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| 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 Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all