Makisterone A

PubChem CID: 12312690

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Compound Synonyms	Makisterone A, 20137-14-8, Makisteron A, Ergost-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-, CHEMBL255034, CHEBI:80775, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, Ergost-7-en-b-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-, DTXSID60904196, BDBM50226672, AKOS040755851, DA-55181, FM162540, HY-128030, CS-0094995, C16874, E88817, Q27149824
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	138.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2C3CCCC3CCC2C2CCCCC12
Np Classifier Class	Ecdysteroids
Deep Smiles	O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]C[C@H]CO)C)C))C)))O))O)C))))))C
Heavy Atom Count	35.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	OC1CC2C3CCCC3CCC2C2CCCCC12
Classyfire Subclass	Bile acids, alcohols and derivatives
Isotope Atom Count	0.0
Molecular Complexity	900.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Uniprot Id	P08684, P34021, Q8MWR1, E5L6Y0, Q4W6C8, P20153
Iupac Name	(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.9
Gsk 4 400 Rule	False
Molecular Formula	C28H46O7
Scaffold Graph Node Bond Level	O=C1C=C2C3CCCC3CCC2C2CCCCC12
Prediction Swissadme	0.0
Inchi Key	IJRBORPEVKCEQD-JMQWOFAPSA-N
Silicos It Class	Soluble
Fcsp3	0.8928571428571429
Logs	-2.963
Rotatable Bond Count	5.0
Logd	0.673
Synonyms	makisterone a
Esol Class	Soluble
Functional Groups	CC(C)=CC(C)=O, CO
Compound Name	Makisterone A
Prediction Hob Swissadme	0.0
Exact Mass	494.324
Formal Charge	0.0
Monoisotopic Mass	494.324
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	494.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.1439478000000016
Inchi	InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
Smiles	C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
Nring	4.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Steroids

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64. Outgoing r'ship FOUND_IN to/from Podocarpus Henckelii (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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83. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
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85. Outgoing r'ship FOUND_IN to/from Tripolium Vulgare (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Triticum Vulgare (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Wendlandia Tinctoria (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Wrightia Tinctoria (Plant) Rel Props:Reference:

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Makisterone A

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Phytochemical Properties

Associated Connections 88

Plant Connections 88