(6Z)-cladiellin (cladiella-6Z,11(17)-dien-3-ol) - Compound Card

(6Z)-cladiellin (cladiella-6Z,11(17)-dien-3-ol)

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(6Z)-cladiellin (cladiella-6Z,11(17)-dien-3-ol)

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Eunicellin-Type Diterpene
Canonical Smiles C/C/1=C/CC[C@@]([C@@H]2O[C@H](C1)[C@H]1C(=C)CC[C@@H]([C@@H]21)C(C)C)(C)O
InChI InChI=1S/C20H32O2/c1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18-,19-,20-/m1/s1
InChIKey JRIWYQNERQUJOM-IWAGMHMGSA-N
Formula C20H32O2
HBA 2
HBD 1
MW 304.47
Rotatable Bonds 1
TPSA 29.46
LogP 4.49
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 304.24
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cladiella pachyclados Alcyoniidae Animalia 859391

Showing of synonyms

  • Hassan HM, Khanfar MA, et al. (2010). Pachycladins A-E, prostate cancer invasion and migration inhibitory eunicellin-based diterpenoids from the Red Sea soft coral Cladiella pachyclados. Journal of Natural Products,2010,73(5),848-853. [View] [PubMed]
Pubchem: 16007271

No compound-protein relationship available.

Structure

SMILES: C=C1CCCC(C12)C3CCCC=CCC2O3

Level: 0

Mol. Weight: 304.47 g/mol

Antimigratory

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.4
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.98
Plasma Protein Binding
59.46
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
15.3
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.78
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.92
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.27
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
Safe
T. Pyriformis
1.04
Rat (Acute)
1.99
Rat (Chronic Oral)
1.11
Fathead Minnow
3.92
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
352.75
Hydration Free Energy
-2.74
Log(D) at pH=7.4
4.11
Log(P)
5.91
Log S
-5.08
Log(Vapor Pressure)
-5.49
Melting Point
105.89
pKa Acid
11.77
pKa Basic
7.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8248
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8248
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7846
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7846
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7613
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7613
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7558
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7558
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7420
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7420
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7304
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7304
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7245
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7245
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.7167
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.7167
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7153
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7153
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7049
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7049
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7002
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7002

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