Rottlerin
PubChem CID: 5281847
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| Compound Synonyms | rottlerin, Mallotoxin, 82-08-6, Kamalin, UNII-E29LP3ZMUH, E29LP3ZMUH, EINECS 201-395-4, NSC 56346, NSC 94525, BRN 0070757, CHEBI:8899, ROTTLERIN [MI], MFCD00017361, NSC-56346, NSC-94525, (E)-1-(6-((3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one, CHEMBL34241, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one, DTXSID30231502, 5-18-05-00695 (Beilstein Handbook Reference), NSC56346, NSC94525, (E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one, (2E)-1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one, 1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-propenone, 1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one, 5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-acetylbenzyl)-8-cinnamoyl-1,2-chromene, Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, (2E)-1-(6-(3-ACETYL-2,4,6-TRIHYDROXY-5-METHYLBENZYL)-5,7-DIHYDROXY-2,2-DIMETHYL-2H-CHROMEN-8-YL)-3-PHENYLPROP-2-EN-1-ONE, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone, SR-01000076106, 1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, BMK1-F10, (E)-1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-phenylprop-2-en-1-one, 3'-((8-Cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone, Mallotoxin, Mallotoxin, NSC 56346, NSC 94525, R5648 (Rottlerin), BiomolKI_000058, BiomolKI2_000064, R 5648, Lopac0_001052, BSPBio_001080, 3'-[(8-Cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone, MLS003370622, SCHEMBL148175, GTPL2611, SCHEMBL1537089, BCBcMAP01_000019, CHEBI:92065, Rottlerin - CAS 82-08-6, DTXCID90153993, DEZFNHCVIZBHBI-ZHACJKMWSA-N, GLXC-10271, HMS1362F21, HMS1792F21, HMS1990F21, HMS3263C06, HMS3403F21, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, Tox21_501052, BDBM50126829, CCG-36482, HB0561, LMPK12120428, AKOS024282482, FR29637, LP01052, SDCCGSBI-0051022.P002, IDI1_002135, NCGC00025228-02, NCGC00025228-03, NCGC00025228-04, NCGC00025228-05, NCGC00025228-06, NCGC00025228-07, NCGC00025228-08, NCGC00025228-09, NCGC00025228-10, NCGC00025228-11, NCGC00025228-12, NCGC00025228-19, NCGC00261737-01, HY-18980, MS-29589, SMR000058242, CS-0014823, EU-0101052, NS00015852, S7862, F88130, Q7370686, SR-01000076106-2, SR-01000076106-3, SR-01000076106-6, BRD-K03816923-001-03-9, BRD-K39256324-001-01-5, Z2583131081, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-phenyl-prop-2-en-1-one, (E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, 1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one, 201-395-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00811, Q05655, Q8IW41, P17538, P10584, Q8IXJ6, Q83TT7, O75116, Q15418, O15264, P53778, O96013, Q9P286, Q9NQU5, O15530, P11309, Q9P1W9, Q86V86, P17612, P31749, P31751, P17252, Q05513, Q15139, Q96SB4, P51812, P23443, O00141, Q15746, P00523, Q96GD4, Q9UQB9, Q8IWQ3, Q14012, Q8N5S9, Q96RR4, P78396, O14757, O96017, P48730, P19784, P41240, Q13627, Q92630, O43781, O00418, P27361, P28482, Q8TD08, P49841, Q13188, P51955, Q9HC98, Q8TDX7, Q16539, Q15759, Q9H2X6, Q9H422, O14920, P45983, P45984, P53779, P06240, P49137, Q16644, P27448, Q14680, Q02750, Q9BUB5, Q9HBH9, O75582, P53350, Q16513, P29597, P05453, P06239, Q62868, Q15118, n.a., P02545, P46063, B2RXH2, Q16637, P02791, Q9NUW8, P10636, P25779, P00352, Q01453, Q194T2, Q03164, P54132, P06746, Q6W5P4, O75496, Q16236, Q92830, Q99549, O89049, Q96KQ7, P13267, O15648, P83916, Q13526, Q13951, Q96QE3, P11473, Q99700, O94782, P39748, P49798, Q9UNA4, Q9Y253, Q9UBT6, O42275, P81908, O75874, P27695, Q8TAF3, P05364, Q7BGE6 |
| Iupac Name | (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT881, NPT1612, NPT607, NPT1441, NPT483, NPT47, NPT48, NPT93, NPT50, NPT51, NPT94, NPT796, NPT58, NPT59, NPT1416, NPT10, NPT1344 |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEZFNHCVIZBHBI-ZHACJKMWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -3.585 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.374 |
| Synonyms | kamalin, kamalin ii, rottlerin |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(c)=O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Rottlerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.7204115157894755 |
| Inchi | InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all