Clavariopsin I

ID: ALA4475669

Chembl Id: CHEMBL4475669

PubChem CID: 145720976

Max Phase: Preclinical

Molecular Formula: C60H97N9O14

Molecular Weight: 1168.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)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

Standard 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

Standard InChI Key:  MHMIETPGIXSGTI-WDOHEIGZSA-N

Alternative Forms

1. Parent:

   

   ALA4475669

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 1168.48

Molecular Weight (Monoisotopic): 1167.7155

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. Soe TW, Han C, Fudou R, Kaida K, Sawaki Y, Tomura T, Ojika M..  (2019)  Clavariopsins C-I, Antifungal Cyclic Depsipeptides from the Aquatic Hyphomycete Clavariopsis aquatica.,  82  (7): [PMID:31244144] [10.1021/acs.jnatprod.9b00366]

Source

Source(1):

• Scientific Literature