hydrohalisulfate 1

ID: ALA230058

PubChem CID: 10874329

Max Phase: Preclinical

Molecular Formula: C31H48O3

Molecular Weight: 468.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Hydrohalisulfate 1 | hydrohalisulfate 1|CHEMBL230058|BDBM50206259

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O

Standard InChI:  InChI=1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1

Standard InChI Key:  JZTPEJICPYCDGH-JWMGXGOZSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA230058

   HYDROHALISULFATE 1

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: 468.72

Molecular Weight (Monoisotopic): 468.3603

AlogP: 7.94

#Rotatable Bonds: 9

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.53

CX Basic pKa: ┄

CX LogP: 8.11

CX LogD: 8.11

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 2.80

References

1. Lee HS, Lee TH, Yang SH, Shin HJ, Shin J, Oh KB..  (2007)  Sesterterpene sulfates as isocitrate lyase inhibitors from tropical sponge Hippospongia sp.,  17  (9): [PMID:17317180] [10.1016/j.bmcl.2007.02.027]

2. Amagata T, Whitman S, Johnson TA, Stessman CC, Loo CP, Lobkovsky E, Clardy J, Crews P, Holman TR..  (2003)  Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases.,  66  (2): [PMID:12608855] [10.1021/np020462l]

Source

Source(1):

• Scientific Literature