Haemultine - Compound Card

Haemultine

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Haemultine

Structure
Zoomed Structure
  • Family: Plantae - Amaryllidaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles OC1CN2C3C1(C=CCC3)c1cc3OCOc3cc1C2
InChI InChI=1S/C16H17NO3/c18-15-8-17-7-10-5-12-13(20-9-19-12)6-11(10)16(15)4-2-1-3-14(16)17/h2,4-6,14-15,18H,1,3,7-9H2
InChIKey WACRUQHXMQEKEV-UHFFFAOYSA-N
Formula C16H17NO3
HBA 4
HBD 1
MW 271.32
Rotatable Bonds 0
TPSA 41.93
LogP 1.56
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 271.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haemanthus multiflorus Amaryllidaceae Plantae 82246

Showing of synonyms

  • Abdallah OM, Ali AA and Itokawa H. (1989). 2-O-acetyl chlidanthine; an alkaloid from Haemanthus multiflorus. Phytochemistry,1989,28(11),3248-3249. [View]
Pubchem: 614954

No compound-protein relationship available.

Structure

SMILES: O1COc(c2)c1cc3c2CN(CC4)C(C345)CCC=C5

Level: 0

Mol. Weight: 271.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.36
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.66
Plasma Protein Binding
17.01
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
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.96
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.67
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.3
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.61
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
3.71
Rat (Acute)
2.56
Rat (Chronic Oral)
1.44
Fathead Minnow
4.13
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
378.65
Hydration Free Energy
-9.65
Log(D) at pH=7.4
1.89
Log(P)
1.87
Log S
-2.06
Log(Vapor Pressure)
-7.89
Melting Point
147.96
pKa Acid
10.17
pKa Basic
7.97
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.9670
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.9670
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.9501
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.9501
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9358
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9358
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8807
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8807
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8451
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8451
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8344
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8344
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8121
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8121
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8118
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8118
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.8097
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.8097
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8091
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8091
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7994
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7994
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7934
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7934
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7933
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7933
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7713
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7713
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7637
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7637
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7614
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7614
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7519
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7519
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7516
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7516
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7502
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7502
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7395
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7395
Thiamine pyrophosphokinase P35202 THI80_YEAST Saccharomyces cerevisiae 3 0.7366
Thiamine pyrophosphokinase P35202 THI80_YEAST Saccharomyces cerevisiae 3 0.7366
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7259
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7259
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7202
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7202
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7138
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7138
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7130
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7130
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7068
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7068
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7062
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7062
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7042
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7042

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