Select a section from the left sidebar
Tetradecane
- Family: Fungi - Hypocreaceae
- Kingdom: Fungi
-
Class: Alkane
- Subclass: Long Chain Alkane
| Canonical Smiles | COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(CC3N(CC2)C)ccc4OC)cc1)C |
|---|---|
| InChI | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 |
| InChIKey | WVTKBKWTSCPRNU-UHFFFAOYSA-N |
| Formula | C38H42N2O6 |
| HBA | 8 |
| HBD | 0 |
| MW | 622.76 |
| Rotatable Bonds | 4 |
| TPSA | 61.86 |
| LogP | 7.16 |
| Number Rings | 8 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.37 |
| Exact Mass | 622.3 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Beauveria bassiana | Cordycipitaceae | Fungi | 176275 |
| 2 | Hypocrea lixii | Hypocreaceae | Fungi | 1491472 |
Showing of synonyms
Tetradecane
Isosinomenine A
O-Methylberbamine
O,O'-Dimethylobamegine
O,O'-Dimethylstepholine
CHEBI:80898
1-ISOTETRANDRINE
NSC 97338
55702-01-7
Hanfangchin A
Tetramethoxy(dimethyl)[?]
(S,S)-(+)-Tetrandrine
NSC-77037
D-Tetrandrine
Phaeanthin
MFCD08689909
O-Methylpanurensine
O,O-Dimethylobamegine
O,O-Dimethylstepholine
SCHEMBL209832
CHEMBL367260
DTXSID60871733
HMS3334I03
HMS3373J08
HMS3656A17
AKOS032948418
NCGC00095287-01
NCGC00095287-02
SY076000
DB-051477
DB-052034
C17060
E80796
6,6',7,12-Tetramethoxy-2,2'-dimethyl-Berbaman
Q27151396
6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, (1.beta.)-
Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-
(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
6,6',7,12-tetramethoxy-2,2'-dimethyl-9',10',11',12',13',14'-hexadehydro-9',10',11',12',13',14'-hexahydroberbaman
9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Pubchem:
5422
Cas:
55702-01-7
Gnps:
CCMSLIB00006410694
Kegg Ligand:
C17060
Chebi:
80898
Nmrshiftdb2:
70016071
Metabolights:
MTBLC80898
Chembl:
CHEMBL367260
Comptox:
DTXSID60871733
CPRiL:
74628
SMILES: c12c3cccc1Oc4cc5c(cc4)CCNC5Cc6ccc(cc6)Oc7cc(ccc7)CC2NCC3
Level: 0
Mol. Weight: 622.76 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.310
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 96.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.900
- Plasma Protein Binding
- 38.72
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.260
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.050
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.100
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 9.950
- Micronucleos
- Toxic
- 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
- Safe
- T. Pyriformis
- -178949.840
- Rat (Acute)
- 2.660
- Rat (Chronic Oral)
- 0.450
- Fathead Minnow
- 233.350
- 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
- 15340.800
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.860
- Log(P)
- 5.57
- Log S
- -5.85
- Log(Vapor Pressure)
- -534.2
- Melting Point
- 184.65
- pKa Acid
- 9.63
- pKa Basic
- 9.05
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.9612 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.9469 |
| Geranylgeranyl transferase type-2 subunit alpha | Q08602 | PGTA_RAT | Rattus norvegicus | 3 | 0.9234 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.9071 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.9040 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.9029 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8962 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8623 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8250 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.8157 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.8124 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 4 | 0.8112 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 3 | 0.8001 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7974 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7964 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7958 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7939 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7935 |
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 3 | 0.7882 |
| Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 3 | 0.7861 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | P48736 | PK3CG_HUMAN | Homo sapiens | 3 | 0.7852 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7835 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 3 | 0.7686 |
| Casein kinase I isoform gamma-3 | Q9Y6M4 | KC1G3_HUMAN | Homo sapiens | 3 | 0.7656 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7625 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7599 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7594 |
| Beta-lactamase | P00811 | AMPC_ECOLI | Escherichia coli | 3 | 0.7593 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 4 | 0.7555 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7498 |
| Aurora kinase A | O14965 | AURKA_HUMAN | Homo sapiens | 4 | 0.7425 |
| Collagenase 3 | P45452 | MMP13_HUMAN | Homo sapiens | 3 | 0.7394 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | O67060 | ISPE_AQUAE | Aquifex aeolicus | 3 | 0.7321 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7248 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7245 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7227 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.7207 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 4 | 0.7181 |
| ABC-type polar amino acid transport system, ATPase component | Q8RCC2 | Q8RCC2_CALS4 | Caldanaerobacter subterraneus subsp. tengcongensis | 2 | 0.7167 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.7127 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7121 |
| Cytohesin-2 | Q99418 | CYH2_HUMAN | Homo sapiens | 4 | 0.7100 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | P45568 | DXR_ECOLI | Escherichia coli | 2 | 0.7088 |
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 2 | 0.7068 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.7067 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7041 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7007 |