SCS-C005280

1962B

Pathway: Amino acids and Peptides | Polyketides Superclass: Oligopeptides Class: Cyclic peptides | Depsipeptides

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Kandelia candel (NA)

Original source name: Kandelia candel|Unknown-fungus sp.|unidentified fungus

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Kandelia Species Kandelia candel

Hong Kong

DOI: 10.1021/np0605891 · Journal of Natural Products

unidentified fungus (NA)

Original source name: Kandelia candel|Unknown-fungus sp.|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

DOI: 10.1021/np0605891 · Journal of Natural Products

Unknown-fungus sp. (NA)

Original source name: Kandelia candel|Unknown-fungus sp.|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

Hong Kong

DOI: 10.1021/np0605891 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

603.7 Da

Threshold ≤ 500

ALogP

0.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBD) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C30H45N5O8

Molecular Weight:

603.7170 Da

SMILES:

CC(C)C[C@@H]1OC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O

InChIKey:

                        YHTLEEMONFFJCU-LNEBKTTKSA-N
                        
                    

InChI:

InChI=1S/C30H45N5O8/c1-16(2)11-22-30(42)43-23(12-17(3)4)28(40)32-15-25(38)35-26(18(5)6)29(41)34-21(27(39)31-14-24(37)33-22)13-19-7-9-20(36)10-8-19/h7-10,16-18,21-23,26,36H,11-15H2,1-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,41)(H,35,38)/t21-,22+,23-,26-/m0/s1

Calculated Properties

ALogP:

0.295 lipophilicity

TPSA:

192.03 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005280

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides Depsipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16700

Biological Activity Data

No bioactivity data available for this compound.

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