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Sipholenone E
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC1CC2C(C(C(=C1C)CCC1C(C)(O)CCC3C1(C)CCC(C(O3)(C)C)O)(C)C)CCC2(C)O |
|---|---|
| InChI | InChI=1S/C30H52O5/c1-18-19(26(2,3)20-11-15-29(7,33)21(20)17-22(18)31)9-10-23-28(6)14-12-24(32)27(4,5)35-25(28)13-16-30(23,8)34/h20-25,31-34H,9-17H2,1-8H3 |
| InChIKey | SERJIGRFXKIBIE-UHFFFAOYSA-N |
| Formula | C30H52O5 |
| HBA | 5 |
| HBD | 4 |
| MW | 492.74 |
| Rotatable Bonds | 3 |
| TPSA | 90.15 |
| LogP | 5.14 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 492.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callyspongia siphonella | Callyspongiidae | Animalia | 469330 |
Showing of synonyms
Sipholenone E
86748-31-4
DTXSID40701347
6-[2-(1,7-Dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl)ethyl]-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol
Decahydro-2,2,5a,7-tetramethyl-6-[2-(1,2,3,3a,4,7,8,8a-octahydro-1,7-dihydroxy-1,4,4,6-tetramethylazulen-5-yl)ethyl]-1-benzoxepine-3,7-diol
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC=C(C2)CCC3CCCC(C34)OCCCC4
Level: 1
Mol. Weight: 492.74 g/mol
SMILES: C1CCCC(C12)OCCCC2
Level: 0
Mol. Weight: 492.74 g/mol
SMILES: C1CCC(C12)CCC=CC2
Level: 0
Mol. Weight: 492.74 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.840
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 19.61
- 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
- 7.390
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.400
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.010
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.740
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -131.330
- Rat (Acute)
- 3.660
- Rat (Chronic Oral)
- 1.740
- Fathead Minnow
- 4.100
- 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
- 459.230
- Hydration Free Energy
- -3.040
- Log(D) at pH=7.4
- 3.530
- Log(P)
- 4.48
- Log S
- -5.16
- Log(Vapor Pressure)
- -7.86
- Melting Point
- 184.58
- pKa Acid
- 10.26
- pKa Basic
- 8.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7631 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7631 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7617 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7617 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7397 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7397 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7254 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7254 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7136 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7136 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7125 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7125 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7006 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7006 |