Brefeldin A
PubChem CID: 5287620
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| Compound Synonyms | brefeldin A, Ascotoxin, Decumbin, Cyanein, 20350-15-6, Synergisidin, Nectrolide, Cyanaein, (+)-Brefeldin A, Brefeldin A prodrug, Brefeldin-A, Bredfeldin A, NSC-89671, CCRIS 9386, XG0D35F9K6, CHEBI:48080, NSC 56310, NSC 89671, NSC-56310, BREFELDIN A [MI], NSC-107456, NSC-244390, MLS001074108, NSC 107456, NSC 244390, (1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one, SMR000653527, NSC89671, Pfizer B 174987, (1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one, (1S,2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one, 4H-Cyclopent(f)oxacyclotridecin-4-one,1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-, 60132-23-2, Antibiotic from Penicillium cyaneum, 4H-Cyclopent(f)oxacyclotridecin-4-one, 1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-, 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)-, SR-01000000180, MLS002701937, MLS002702862, DTXSID00880041, UNII-XG0D35F9K6, NSC107456, NSC244390, gamma,4-Dihydroxy-2-(6-hydroxy-1-heptenyl)-4-cyclopentanecrotonic acid lambda-lactone, (1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta(f)oxacyclotridecin-4-one, (1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo(11.3.0)hexadeca-3,11-dien-5-one, (1S,2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo(11.3.0)hexadeca-2,10-dien-9-one, 1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one, 4H-CYCLOPENT(F)OXACYCLOTRIDECIN-4-ONE, 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-, (1R,2E,6S,10E,11AS,13S,14AR)-, B 174987, Probes1_000313, SCHEMBL29267, MLS002153500, CHEMBL19980, PFIZER B174987, BDBM97307, cid_5287620, KQNZDYYTLMIZCT-KQPMLPITSA-N, DTXCID001022598, HMS2233O20, 1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent(f)oxacyclotridecin-4-one, 4H-Cyclopent(f)oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, BFA, EX-A5726, s7046, AKOS030526113, AB15917, CCG-208161, CS-3783, DB07348, NCGC00022909-02, HY-16592, SMR000768725, TOXIC SOLID, N.O.S. (BREFELDIN A), SW220015-1, C73840, Q168790, SR-01000000180-5, SR-01000000180-7, BRD-K77841042-001-11-7, BRD-K77841042-001-14-1, Brefeldin A, from Penicillium brefeldianum, >=99% (HPLC and TLC), Brefeldin A, >=99% (HPLC and TLC), BioXtra, for molecular biology, (1S,2E,7S,10E,12R,13R,15S)-7-methyl-12,15-bis(oxidanyl)-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one, 11006-23-8, 4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a,12,13, 14,14a-decahydro-1,13-dihydroxy-6-methyl-, [1R-(1R*,2E,6S*, 10E,11aS*,13S*,14aR*)]-, 4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a.beta.,12,13,14,14a.alpha.-decahydro- 1.beta.,13.alpha.-dihydroxy-6.beta.-methyl-, 606-528-3, 951-399-1, Pfizer B 174987 4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCC2CCCC2CCC1 |
| Np Classifier Class | Macrolide lactones |
| Deep Smiles | O[C@@H]C[C@@H][C@@H]C5)/C=C/CCC[C@@H]OC=O)/C=C/[C@H]%13O))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCC2CCCC2CCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P51151, P10828, Q962Y6, O15118, Q16236, Q96QE3, Q96KQ7, P83916, O89049, P84022, O75496, Q99700, O42275, P81908, Q9NUW8, P51843, O75874, Q06710, O94782, P04156, P28482, P27361, P31749, P0DTD1 |
| Iupac Name | (1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CCCC2C=CCCCCO1 |
| Inchi Key | KQNZDYYTLMIZCT-KQPMLPITSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | brefeldin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C/C=C/C(=O)OC, CO |
| Compound Name | Brefeldin A |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pterocaulon Sp (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Rheum Sp (Plant) Rel Props:Reference: