Halistanol sulphate F - Compound Card

Halistanol sulphate F

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Halistanol sulphate F

Structure
Zoomed Structure
  • Family: Animalia - Axinellidae
  • Kingdom: Animalia
  • Class: Steroid
    • Subclass: Steroid Sulphate
Canonical Smiles CCC(C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)[O-])[C@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C)(C)C.[Na+].[Na+].[Na+]
InChI InChI=1S/C30H54O12S3.3Na/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6;;;/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-;;;/m1.../s1
InChIKey YMPFBLQGUNEWQH-FLZIPAQVSA-K
Formula C30H51Na3O12S3
HBA 12
HBD 0
MW 768.9
Rotatable Bonds 12
TPSA 199.29
LogP -4.1
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 48
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 768.22
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Pseudoaxinissa digitata Axinellidae Animalia —

Showing of synonyms

  • Bifulco G, Bruno I, et al. (1994). Novel HIV-inhibitory halistanol sulfates F-H from a marine sponge, Pseudoaxinissa digitata. Journal of Natural Products,1994,57(1),164-167. [View] [PubMed]
Pubchem: 44575670
Chebi: 65996
Metabolights: MTBLC65996
CPRiL: 421606
Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 768.9 g/mol

Cytoprotective against hiv

Absorption

Caco-2 (logPapp)
-6.11
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.79
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
4.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.27
Plasma Protein Binding
69.45
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
-5.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-0.43
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.59
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.65
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-10051.79
Rat (Acute)
2.0
Rat (Chronic Oral)
2.31
Fathead Minnow
18.42
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
490.22
Hydration Free Energy
-3.03
Log(D) at pH=7.4
2.76
Log(P)
8.29
Log S
-2.28
Log(Vapor Pressure)
-13.82
Melting Point
169.8
pKa Acid
5.57
pKa Basic
4.59
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7826
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7826
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7466
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7466
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7404
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7404
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7151
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7151

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