SCS-C004010

7-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-amino-9-methylpurin-8-one

Pathway: Alkaloids | Terpenoids Superclass: Pseudoalkaloids | Diterpenoids Class: Colensane and Clerodane diterpenoids | Purine alkaloids

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Chemical Structure

Structure of 7-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-amino-9-methylpurin-8-one

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Source Information

Agelas sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

DOI: 10.1002/cbdv.201600446 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

437.6 Da

Threshold ≤ 500

ALogP

5.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H39N5O

Molecular Weight:

437.6320 Da

SMILES:

CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/Cn3c(=O)n(C)c4ncnc(N)c43)[C@H](C)CC[C@@]12C

InChIKey:

                        APZHLFZHALAHJV-QUOSWLHHSA-N
                        
                    

InChI:

InChI=1S/C26H39N5O/c1-17(12-15-31-21-22(27)28-16-29-23(21)30(6)24(31)32)10-13-25(4)19(3)11-14-26(5)18(2)8-7-9-20(25)26/h8,12,16,19-20H,7,9-11,13-15H2,1-6H3,(H2,27,28,29)/b17-12+/t19-,20-,25+,26+/m1/s1

Calculated Properties

ALogP:

5.237 lipophilicity

TPSA:

78.73 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004010

NPClassifier Pathway:

Alkaloids Terpenoids

NPClassifier Superclass:

Pseudoalkaloids Diterpenoids

NPClassifier Class:

Colensane and Clerodane diterpenoids Purine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29520

Biological Activity Data

No bioactivity data available for this compound.

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