Sterigmatocystin
PubChem CID: 5280389
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| Compound Synonyms | STERIGMATOCYSTIN, 10048-13-2, Sterigmatocystine, NSC 201423, NSC 204985, CCRIS 561, HSDB 3540, EINECS 233-158-6, 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR,12cS)-, UNII-5F95211S5Z, CHEBI:18227, 5F95211S5Z, NSC-201423, NSC-204985, (3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 7H-Furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR-cis)-, STERIGMATOCYSTIN [HSDB], STERIGMATOCYSTIN [IARC], NSC204985, 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 7H-Furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, 8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 7H-Furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR,12cS)-, STERIGMATOCYSTIN (IARC), 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one, 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR-cis)-, 3a,2':4,5]furo[2,3-c]xanthen-7-one, DTXSID2021280, WLN: T E6 C6 B655 DO KV PO RO SU&&&TTJ IQ MO1, Sterigmacocystin, 7H-Furo[3',5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, 7H-Furo[3',5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR-cis)-, 8-Hydroxy-6-methoxy-3a,12C-dihydro-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one, (3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one, (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo(10.8.0.02,9.03,7.014,19)icosa-1,4,9,11,14,16,18-heptaen-13-one, 15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo(10.8.0.02,9.03,7.014,19)icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one, 15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one, NCIMech_000632, Sterigmatocystine (Standard), MLS004257378, SCHEMBL620489, CHEMBL524291, DTXCID901280, HY-N6725R, MSK7239, 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 9CI, 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 9CI, UTSVPXMQSFGQTM-DCXZOGHSSA-N, HY-N6725, CCG-35887, LMPK10000001, MSK7239-100A, NSC201423, AKOS040742652, AS58249, (3AR-cis)3a,12c-dihydro-8-hydroxy-6-methoxy-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one, NCI60_001723, SMR003082510, CS-0034157, NS00021429, C00961, F86359, 3A,12C-DIHYDRO-8-HYDROXY-6-METHOXYFURO, Q2777979, Sterigmatocystin solution in Acetonitrile, 100ug/mL, 3a,12cDihydro8hydroxy6methoxy7Hfuro(3',2':4,5)furo(2,3c)xanthen7one, 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furol[3',2':4,5]furo[2,3-c]xanthen-7-one, 7HFuro(3',2':4,5)furo(2,3c)xanthen7one, 3a,12cdihydro8hydroxy6methoxy, (3aRcis), 15-Hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one, 233-158-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1CC3CCCC3C12 |
| Np Classifier Class | Aflatoxins, Methyl xanthones |
| Deep Smiles | COcccO[C@@H][C@H]c5cc9c=O)cco6)cccc6O)))))))))))C=CO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Sterigmatocystins |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CCC1OC3OCCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42275, P81908, n.a. |
| Iupac Name | (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H12O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c3c(ccc12)OC1OC=CC31 |
| Inchi Key | UTSVPXMQSFGQTM-DCXZOGHSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | sterigmatocystin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, cO[C@@H]1CC=CO1, coc |
| Compound Name | Sterigmatocystin |
| Exact Mass | 324.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.3 |
| 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 |
| Inchi | InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 |
| Smiles | COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes, Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481