Clavariopsin A
AlkaPlorer ID: AK037563
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-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]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@@H](C)CC)C(=O)N1C
InChI: InChI=1S/C59H95N9O14/c1-19-36(11)48-51(72)60-31-43(69)64(14)46(33(5)6)52(73)61-40(29-38-24-26-39(81-18)27-25-38)59(80)82-50(35(9)10)58(79)68-28-22-21-23-41(68)54(75)65(15)47(34(7)8)53(74)62-45(32(3)4)56(77)63(13)42(30-44(70)71)55(76)67(17)49(37(12)20-2)57(78)66(48)16/h24-27,32-37,40-42,45-50H,19-23,28-31H2,1-18H3,(H,60,72)(H,61,73)(H,62,74)(H,70,71)/t36-,37-,40-,41-,42-,45-,46-,47-,48-,49-,50+/m0/s1
InChIKey: ALFBBRGNEWVYDN-DLXPCLOVSA-N
Reference
PubChem CID: 485234
LOTUS: LTS0124312
SuperNatural Ⅲ: SN0008577-01
NPASS: NPC204975
{NPAtlas: NPA014039
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: 1154.4579999999992
TPSA？: 292.46000000000004
MolLogP？: 5.476800000000015
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 |