Xyloccensin E

ID: ALA4071339

PubChem CID: 102074798

Max Phase: Preclinical

Molecular Formula: C35H42O14

Molecular Weight: 686.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@@]13C)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2OC(C)=O

Standard InChI:  InChI=1S/C35H42O14/c1-17(36)43-26-29(5)16-33-30(6,21(29)13-23(39)41-8)32-11-10-28(4)22(14-24(40)45-25(28)20-9-12-42-15-20)34(32,49-31(7,47-32)48-33)27(44-18(2)37)35(26,33)46-19(3)38/h9,12,15,21-22,25-27H,10-11,13-14,16H2,1-8H3/t21-,22+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-/m0/s1

Standard InChI Key:  YPMCZGZXAYJNQF-PCYUIWMVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4071339

   methyl 2-[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 686.71

Molecular Weight (Monoisotopic): 686.2575

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 172.33

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.31

Np Likeness Score: 2.13

References

1. Waratchareeyakul W, Hellemann E, Gil RR, Chantrapromma K, Langat MK, Mulholland DA..  (2017)  Application of Residual Dipolar Couplings and Selective Quantitative NOE to Establish the Structures of Tetranortriterpenoids from Xylocarpus rumphii.,  80  (2): [PMID:28121439] [10.1021/acs.jnatprod.6b00906]

Source

Source(1):

• Scientific Literature