Xylorumphiin n

ID: ALA4088041

PubChem CID: 137643920

Max Phase: Preclinical

Molecular Formula: C36H48O13

Molecular Weight: 688.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C(C)C)C(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5C5=CC(O)OC5=O)[C@@]14O[C@@]23O

Standard InChI:  InChI=1S/C36H48O13/c1-10-17(4)30(41)48-28-25-27(47-29(40)16(2)3)32(5,6)20(14-22(37)44-9)34(8)19-11-12-33(7)21(35(19,28)49-36(25,34)43)15-24(39)45-26(33)18-13-23(38)46-31(18)42/h13,15-17,19-20,23,25-28,38,43H,10-12,14H2,1-9H3/t17-,19+,20-,23?,25+,26-,27+,28+,33+,34+,35+,36-/m0/s1

Standard InChI Key:  DSXCKQACDATANE-YBGPDDJUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4088041

   ---

Molecule Features

Natural Product: No

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: 688.77

Molecular Weight (Monoisotopic): 688.3095

AlogP: 2.89

#Rotatable Bonds: 8

Polar Surface Area: 181.19

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.28

Np Likeness Score: 2.47

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