PCIDB

KNApSAcK Metabolite C00015638

Metabolite

KNApSAcK Entry

id C00015638
Name Simocyclinone D8
CAS RN 301845-97-6
Standard InChI InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1
Standard InChI (Main Layer) InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)

Cluster

Phytochemical cluster
KCF-S cluster No. 5047

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL1235969

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count

Family

family name count
Streptomycetaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Streptomyces antibioticus Tu 6040 1883 Streptomycetaceae Bacteria

Human Protein / Gene in interaction

2 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P11387 DNA topoisomerase 1 Isomerase CHEMBL1235969 CHEMBL2166581 (1) CHEMBL2166582 (1)
CHEMBL2166583 (1) CHEMBL2166585 (1)
CHEMBL2166587 (1) CHEMBL2166591 (1)
CHEMBL2166592 (1) CHEMBL2166593 (1)
CHEMBL2166594 (1) CHEMBL2166595 (1)
CHEMBL2166596 (1) CHEMBL2166597 (1)
CHEMBL2166598 (1) CHEMBL2166601 (1)
0 / 0
P11388 DNA topoisomerase 2-alpha Isomerase CHEMBL1235969 CHEMBL2166383 (1) CHEMBL2166584 (1)
CHEMBL2166586 (1) CHEMBL2166590 (1)
CHEMBL2166600 (1)
0 / 0