Clavariopsin I
AlkaPlorer ID: AK120947
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]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(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](CC(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
InChI: InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-,51+/m0/s1
InChIKey: MHMIETPGIXSGTI-WDOHEIGZSA-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: 1168.484999999999
TPSA？: 292.46000000000004
MolLogP？: 5.866900000000015
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 | 0.03 | ug | 10.1021/acs.jnatprod.9b00366 |
| Aspergillus niger | Aspergillus niger | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00366 |
| Aspergillus niger | Aspergillus niger | MED | 3.0 | 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 |