Chondrillasterol - Compound Card

Chondrillasterol

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Chondrillasterol

Structure
Zoomed Structure
  • Family: Plantae - Sapotaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKey JZVFJDZBLUFKCA-INYURWPISA-N
Formula C29H48O
HBA 1
HBD 1
MW 412.7
Rotatable Bonds 5
TPSA 20.23
LogP 7.8
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 412.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Albizia glaberrima Mimosoideae Plantae 1179216
2 Gambeya boukokoensis Sapotaceae Plantae 1671035

Showing of synonyms

  • Wandji J, Tillequin F, et al. (2003). Pentacyclic triterpenoid and saponins from Gambeya boukokoensis.. Phytochemistry,2003, 64(4), 845-849. [View] [PubMed]
  • Fotso GW, Kamga J, et al. (2017). Secondary metabolites with antiproliferative effects from Albizia glaberrima var glabrescens Oliv. (Mimosoideae).. Natural product research,2017, 31(17), 1981-1987. [View] [PubMed]
Pubchem: 5283663
Chebi: 173022
Nmrshiftdb2: 60020161
Bindingdb: 50508997

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2=CCC4C3CCCC4

Level: 0

Mol. Weight: 412.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
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
-2.94

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.87
Plasma Protein Binding
84.53
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
7.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.33
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.68
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
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-34.15
Rat (Acute)
2.46
Rat (Chronic Oral)
1.88
Fathead Minnow
4.11
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
401.45
Hydration Free Energy
-3.77
Log(D) at pH=7.4
6.65
Log(P)
9.04
Log S
-7.04
Log(Vapor Pressure)
-7.31
Melting Point
144.34
pKa Acid
12.91
pKa Basic
7.83
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 0.9543
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9399
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9379
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.9309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9280
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9266
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9193
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9152
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9146
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9137
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8947
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8729
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8718
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8589
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8571
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8520
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8467
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.8460
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 4 0.8309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8275
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8135
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8069
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7971
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 4 0.7870
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7848
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7835
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7788
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7745
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7728
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7622
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 5 0.7582
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7511
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7488
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7481
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7323
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7309
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7299
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7258
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 4 0.7207
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7188
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7154
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 3 0.7149
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.7072
Beta-elicitin cinnamomin P15569 ELIB_PHYCI Phytophthora cinnamomi 4 0.7002

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