Clavariopsin C

ID: ALA4440321

Chembl Id: CHEMBL4440321

PubChem CID: 145720977

Max Phase: Preclinical

Molecular Formula: C58H93N9O14

Molecular Weight: 1140.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O

Standard InChI:  InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1

Standard InChI Key:  ONVRPXLSGWVKAY-RKXBODORSA-N

Alternative Forms

1. Parent:

   

   ALA4440321

   ---

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: 1140.43

Molecular Weight (Monoisotopic): 1139.6842

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