Hyrtiosterol - Compound Card

Hyrtiosterol

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Hyrtiosterol

Structure
Zoomed Structure
  • Family: Animalia - Thorectidae
  • Kingdom: Animalia
  • Class: Steroid
    • Subclass: 4Alpha-Methyl Polyoxygenated Steroid
Canonical Smiles C=C(C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]2(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]([C@H]2C)O)C
InChI InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h8-9,16,18-26,30-33H,3,10-15H2,1-2,4-7H3/b9-8+/t18-,19+,20-,21+,22-,23+,24-,25+,26+,27-,28+,29-/m1/s1
InChIKey KGGHMZWSJHYAPD-PJITXGGKSA-N
Formula C29H48O4
HBA 4
HBD 4
MW 460.7
Rotatable Bonds 4
TPSA 80.92
LogP 4.71
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 460.36
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hyrtios species Thorectidae Animalia 279627

Showing of synonyms

  • Youssef DT, Singab AN, et al. (2004). Hyrtiosenolides A and B, two new sesquiterpene gamma-methoxybutenolides and a new sterol from a Red Sea sponge Hyrtios species. Journal of Natural Products,2004,67(10),1736-1739. [View] [PubMed]
Pubchem: 101357706
Nmrshiftdb2: 80012034

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 460.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.86
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.88
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.12

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.2
Plasma Protein Binding
95.07
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
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.37
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.63
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.11
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.36
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-81.8
Rat (Acute)
4.21
Rat (Chronic Oral)
2.17
Fathead Minnow
3.79
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
465.98
Hydration Free Energy
-3.13
Log(D) at pH=7.4
4.48
Log(P)
5.56
Log S
-4.73
Log(Vapor Pressure)
-9.55
Melting Point
171.89
pKa Acid
8.99
pKa Basic
6.99
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8648
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8648
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 4 0.8623
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 4 0.8623
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7186
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7186

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