Clavariopsin D
AlkaPlorer ID: AK120912
Synonym: None
IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24,27-penta(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Structure
SMILES: CC[C@H](C)[C@H]1C(O)=NCC(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](CC2=CC=C(OC)C=C2)C(=O)O[C@H](C(C)C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI: InChI=1S/C58H93N9O14/c1-19-36(12)48-50(71)59-30-42(68)63(14)45(32(4)5)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)46(33(6)7)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)65(16)47(34(8)9)56(77)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKey: QQADUBFHFOQUDI-HPNSOWIOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Clavariopsis aquatica | Clavariopsis | None | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
| None | Aquatica | Lampyridae | Coleoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1140.4309999999991
TPSA？: 292.46000000000004
MolLogP？: 5.086700000000015
Number of H-Donors: 4
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Alternaria alternata | Alternaria alternata | MID | 0.01 | ug | 10.1021/acs.jnatprod.9b00366 |
| Aspergillus niger | Aspergillus niger | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00366 |
| Aspergillus niger | Aspergillus niger | MED | 0.3 | ug | 10.1021/acs.jnatprod.9b00366 |
| Botrytis cinerea | Botrytis cinerea | MID | 0.01 | ug | 10.1021/acs.jnatprod.9b00366 |
| Colletotrichum orbiculare | Colletotrichum orbiculare | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00366 |
| Fusarium oxysporum | Fusarium oxysporum | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00366 |
| Homo sapiens | HeLa S3 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00366 |
| Pyricularia oryzae | Pyricularia oryzae | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00366 |