Clavariopsin A

ID: ALA4529170

Chembl Id: CHEMBL4529170

PubChem CID: 485234

Max Phase: Preclinical

Molecular Formula: C59H95N9O14

Molecular Weight: 1154.46

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](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

Standard 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

Standard InChI Key:  ALFBBRGNEWVYDN-DLXPCLOVSA-N

Alternative Forms

1. Parent:

   

   ALA4529170

   Clavariopsin A

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: 1154.46

Molecular Weight (Monoisotopic): 1153.6998

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