Phytohabitol B

ID: ALA5175982

Chembl Id: CHEMBL5175982

PubChem CID: 168277762

Max Phase: Preclinical

Molecular Formula: C34H56O5

Molecular Weight: 544.82

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCC)C(=O)O1

Standard InChI:  InChI=1S/C34H56O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-16,21,27-33,35-37H,10,12-13,17-20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+/t27-,28+,29+,30-,31-,32-,33-/m1/s1

Standard InChI Key:  BSLGQDNKHOEZOP-LLANFLKUSA-N

Alternative Forms

1. Parent:

   

   ALA5175982

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.82

Molecular Weight (Monoisotopic): 544.4128

AlogP: 7.38

#Rotatable Bonds: 15

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 2.34

References

1. Saito S, Xiaohanyao Y, Zhou T, Nakajima-Shimada J, Tashiro E, Triningsih DW, Harunari E, Oku N, Igarashi Y..  (2022)  Phytohabitols A-C, δ-Lactone-Terminated Polyketides from an Actinomycete of the Genus Phytohabitans.,  85  (7.0): [PMID:35708315] [10.1021/acs.jnatprod.2c00137]

Source

Source(1):

• Scientific Literature