Mollugin
PubChem CID: 124219
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| Compound Synonyms | Mollugin, 55481-88-4, Rubimaillin, Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate, CCRIS 6432, C17H16O4, methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate, 2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester, M98N6A8Z2F, CHEBI:141063, DTXSID30204059, Rubimailin, methyl 6-hydroxy-2,2-dimethylbenzo(h)chromene-5-carboxylate, methyl 6-hydroxy-2,2-dimethyl-2H-benzo(h)chromene-5-carboxylate, Mollugin?, 6-Hydroxy-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5-carboxylic acid methyl ester, Rubimaillin, Mollugin,(S), MFCD02752331, Mollugin (Standard), UNII-M98N6A8Z2F, CHEMBL446008, SCHEMBL2115949, Mollugin, >=98% (HPLC), HY-N0316R, DTXCID80126550, VLGATXOTCNBWIT-UHFFFAOYSA-N, methyl 6-hydroxy-2,2-dimethyl-benzo[h]chromene-5-carboxylate, HY-N0316, 3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran, s9162, AKOS015897118, CCG-267302, AC-34129, BS-49147, FM145252, DB-050204, CS-0008814, M3091, Z3234884822, methyl 6-hydroxy-2,2-dimethyl-2h-benzeno[h]chromene-5-carboxylate, Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate #, 2H-Naphtho[1,2-b]pyran-5-carboxylate, 2,2-dimethyl-6-hydroxy-, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | COC=O)ccC=CCOc6ccc%10O))cccc6))))))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCOC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q8N6T7 |
| Iupac Name | methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | C1=Cc2ccc3ccccc3c2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLGATXOTCNBWIT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -5.325 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.256 |
| Synonyms | mollugin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cC=CC, cO, cOC |
| Compound Name | Mollugin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.431309152380952 |
| Inchi | InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubia Schumannina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11301857