SCS-C002290

Actinomycin X2

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Actinomycins

Chemical Structure

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Download: SDF SMILES

Source Information

N/A

South China Sea

Master's thesis, Jinan University.

Drug-likeness (Lipinski Ro5)

Molecular Weight

1269.4 Da

Threshold ≤ 500

ALogP

-0.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C62H84N12O17

Molecular Weight:

1269.4000 Da

SMILES:

Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CC(=O)CC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O

InChIKey:

                        GQZJMUMSSGCVFS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)

Calculated Properties

ALogP:

-0.095 lipophilicity

TPSA:

377.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (1 aromatic)

Chiral Centers:

Fsp³:

0.5968 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002290

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Actinomycins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	inhibition_percent	Staphylococcus aureus, HNE1 cells	> 50.0 %	—

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