Salmahyrtisol C - Compound Card

Salmahyrtisol C

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Salmahyrtisol C

Structure
Zoomed Structure
  • Family: Animalia - Thorectidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Sesterterpene
Canonical Smiles O[C@@H]1OCC2=CC[C@@H]3[C@](C12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C
InChI InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-17,19-21,27-28H,7-13H2,1-5H3/t15-,16-,17+,19+,20?,21+,23-,24-,25+/m0/s1
InChIKey KHYDTIKDUFOUBY-CRDCBRHYSA-N
Formula C25H38O4
HBA 4
HBD 2
MW 402.58
Rotatable Bonds 0
TPSA 66.76
LogP 4.1
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 402.28
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hyrtios erecta Thorectidae Animalia 279628

Showing of synonyms

  • Youssef DT, Yamaki RK, et al. (2002). Salmahyrtisol A, a novel cytotoxic sesterterpene from the Red Sea sponge Hyrtios erecta. Journal of Natural Products,2002,65(1),2-6. [View] [PubMed]
Pubchem: 102023463
Nmrshiftdb2: 70121412

No compound-protein relationship available.

Structure

SMILES: C1OCC(C1=2)C3C(CC2)C4C(CC3)C5C(CC4)CC(=O)CC5

Level: 0

Mol. Weight: 402.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.57
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.56
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.08

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.27
Plasma Protein Binding
70.84
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
18.86
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.39
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.36
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.2
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
Toxic
T. Pyriformis
-20.49
Rat (Acute)
2.07
Rat (Chronic Oral)
1.53
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
446.25
Hydration Free Energy
-4.57
Log(D) at pH=7.4
4.09
Log(P)
3.37
Log S
-4.72
Log(Vapor Pressure)
-8.59
Melting Point
211.16
pKa Acid
9.35
pKa Basic
5.9
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8714
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8714
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8145
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8145
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7372
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7372
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7214
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7214
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7155
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7155

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