Select a section from the left sidebar
Butyrospermol
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
- Class: Steroid
| Canonical Smiles | CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1 |
| InChIKey | DICCPNLDOZNSML-XGKJEQFASA-N |
| Formula | C30H50O |
| HBA | 1 |
| HBD | 1 |
| MW | 426.73 |
| Rotatable Bonds | 4 |
| TPSA | 20.23 |
| LogP | 8.34 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 426.39 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia guyoniana | Euphorbiaceae | Plantae | 1138347 |
Showing of synonyms
Butyrospermol
(-)-Butyrospermol
472-28-6
UNII-6SF0L0FL42
6SF0L0FL42
Lanosta-7,24-dien-3-ol, (3beta,13alpha,14beta,17alpha)-
.DELTA.7-BUTYROSPERMOL
(3S,5R,10R,13S,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol
(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
5.ALPHA.-EUPHA-7,24-DIEN-3.BETA.-OL
9.ALPHA.-EUPHA-7,24-DIEN-3.BETA.-OL
13.ALPHA.,14.BETA.,17.BETA.H-LANOSTA-7,24-DIEN-3.BETA.-OL
LANOSTA-7,24-DIEN-3-OL, (3.BETA.,13.ALPHA.,14.BETA.,17.ALPHA.)-
(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol
DELTA7-BUTYROSPERMOL
5ALPHA-EUPHA-7,24-DIEN-3BETA-OL
9ALPHA-EUPHA-7,24-DIEN-3BETA-OL
13ALPHA,14BETA,17BETAH-LANOSTA-7,24-DIEN-3BETA-OL
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta(a)phenanthren-3-ol
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol
Eupha-7,24-dien-3 beta-ol
(3S,5R,10R,13S,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
AKOS040763536
DA-51486
HY-124045
Q27265440
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2=CCC4C3CCCC4
Level: 0
Mol. Weight: 426.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.56
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.73
- Plasma Protein Binding
- 89.43
- 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
- 8.48
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.34
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.55
- 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
- -36.2
- Rat (Acute)
- 1.79
- Rat (Chronic Oral)
- 1.55
- Fathead Minnow
- 3.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 402.55
- Hydration Free Energy
- -3.72
- Log(D) at pH=7.4
- 7.19
- Log(P)
- 9.5
- Log S
- -7.23
- Log(Vapor Pressure)
- -7.34
- Melting Point
- 153.18
- pKa Acid
- 12.99
- pKa Basic
- 8.0
| 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 | 0.8111 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8111 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7807 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7807 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7763 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7763 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7705 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7705 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7449 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7449 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7292 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7292 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7170 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7170 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7108 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7108 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7074 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7074 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7000 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7000 |