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32,35-anhydrobacteriohopanetetrol
- Family: Animalia - Desmacellidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Hopanoid
| Canonical Smiles | CC([C@H]1CC[C@]2(C1CC[C@@]1(C2CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C)C)CCC1OC[C@@H]([C@@H]1O)O |
|---|---|
| InChI | InChI=1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3/t22?,23-,24?,25+,26?,27?,28?,29?,30+,32+,33+,34-,35-/m1/s1 |
| InChIKey | AHIYJXIRRHDLAB-UPNISVNLSA-N |
| Formula | C35H60O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 528.86 |
| Rotatable Bonds | 4 |
| TPSA | 49.69 |
| LogP | 8.01 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 528.45 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Biemna ehrenbergi | Desmacellidae | Animalia | 1820598 |
Showing of synonyms
32,35-anhydrobacteriohopanetetrol
- Youssef DTA, Badr JM, et al. (2015). Ehrenasterol and biemnic acid; new bioactive compounds from the Red Sea sponge Biemna ehrenbergi. Phytochemistry Letters,2015,12,296-301. [View]
Pubchem:
163032973
No compound-protein relationship available.
SMILES: O1CCCC1CCCC2CCC(C23)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 528.86 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 528.86 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 528.86 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.97
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.78
- Plasma Protein Binding
- 84.69
- 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
- 7.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.54
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.29
- 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
- -1716.0
- Rat (Acute)
- 2.38
- Rat (Chronic Oral)
- 2.2
- Fathead Minnow
- 8.18
- 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
- 412.38
- Hydration Free Energy
- -2.94
- Log(D) at pH=7.4
- 7.19
- Log(P)
- 7.95
- Log S
- -7.08
- Log(Vapor Pressure)
- -9.57
- Melting Point
- 244.23
- pKa Acid
- 12.3
- pKa Basic
- 7.8
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8681 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8681 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7652 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7652 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7469 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7469 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7204 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7204 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7050 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7050 |