Clavariopsin C
AlkaPlorer ID: AK120909
Synonym: None
IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(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]1N=C(O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C(C)C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N=C(O)[C@H](C(C)C)N(C)C(=O)CN=C1O
InChI: InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKey: ONVRPXLSGWVKAY-RKXBODORSA-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: 1140.4309999999996
TPSA？: 304.74
MolLogP？: 5.974900000000018
Number of H-Donors: 5
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 |