ID: ALA3086649

Max Phase: Preclinical

Molecular Formula: C55H90O18

Molecular Weight: 1039.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C55H90O18/c1-14-38-34(9)72-54(64,26-42(38)68-46-24-40(56)50(62)36(11)66-46)32(7)48(60)30(5)52-28(3)20-16-18-23-45(59)71-53(29(4)21-17-19-22-44(58)70-52)31(6)49(61)33(8)55(65-13)27-43(39(15-2)35(10)73-55)69-47-25-41(57)51(63)37(12)67-47/h16-23,28-43,46-53,56-57,60-64H,14-15,24-27H2,1-13H3/b20-16+,21-17+,22-19+,23-18+/t28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,46-,47-,48+,49+,50+,51+,52-,53-,54+,55+/m0/s1

Standard InChI Key:  IQUQYYTZXBLSTO-ZQQRVOIPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1039.31

Molecular Weight (Monoisotopic): 1038.6127

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wu C, Tan Y, Gan M, Wang Y, Guan Y, Hu X, Zhou H, Shang X, You X, Yang Z, Xiao C..  (2013)  Identification of elaiophylin derivatives from the marine-derived actinomycete Streptomyces sp. 7-145 using PCR-based screening.,  76  (11): [PMID:24164206] [10.1021/np4006794]

2. Sheng Y, Lam PW, Shahab S, Santosa DA, Proteau PJ, Zabriskie TM, Mahmud T..  (2015)  Identification of Elaiophylin Skeletal Variants from the Indonesian Streptomyces sp. ICBB 9297.,  78  (11): [PMID:26510047] [10.1021/acs.jnatprod.5b00752]

3. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature