Desoxymorellin

PubChem CID: 16078248

Connections displayed (default: 10).

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Compound Synonyms	Desoxymorellin, (2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione, (2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dione, CHEMBL3809306, hydroxy-tetramethyl-bis(3-methylbut-2-enyl)[?]dione, (19S,1R,2R,17R)-5,19-Bis(3-methylbut-2-enyl)-12-hydroxy-8,8,21,21-tetramethyl-3,7,20-trioxahexacyclo[15.4.1.0<2,15>.0<2,19>.0<4,13>.0<6,11>]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2
Np Classifier Class	Plant xanthones
Deep Smiles	CC=CCccOCC)C)C=Cc6ccc%10O[C@@]C=C[C@H]CC6CO[C@]9CC=CC)C))))C7=O))))C)C))))))C6=O)))))))O)))))))))))C
Heavy Atom Count	39.0
Classyfire Class	Benzopyrans
Scaffold Graph Node Level	OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13
Classyfire Subclass	1-benzopyrans
Isotope Atom Count	0.0
Molecular Complexity	1230.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	6.7
Gsk 4 400 Rule	False
Molecular Formula	C33H38O6
Scaffold Graph Node Bond Level	O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3
Prediction Swissadme	0.0
Inchi Key	VZQQLPACAVHZQT-JTMUNMDNSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.5151515151515151
Logs	-3.507
Rotatable Bond Count	4.0
Logd	5.084
Synonyms	desoxymorellin
Esol Class	Poorly soluble
Functional Groups	CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC
Compound Name	Desoxymorellin
Prediction Hob Swissadme	0.0
Exact Mass	530.267
Formal Charge	0.0
Monoisotopic Mass	530.267
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	530.6
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-7.194644353846157
Inchi	InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1
Smiles	CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C
Nring	7.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Xanthones

1. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Reference:
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12. Outgoing r'ship FOUND_IN to/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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28. Outgoing r'ship FOUND_IN to/from Garcinia Morella (Plant) Rel Props:Reference:ISBN:9788172363178
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31. Outgoing r'ship FOUND_IN to/from Garcinia Nigrolineata (Plant) Rel Props:Reference:
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39. Outgoing r'ship FOUND_IN to/from Garcinia Pseudoguttifera (Plant) Rel Props:Reference:
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42. Outgoing r'ship FOUND_IN to/from Garcinia Quaesita (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Garcinia Scortechinii (Plant) Rel Props:Reference:
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49. Outgoing r'ship FOUND_IN to/from Garcinia Travancorica (Plant) Rel Props:Reference:
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51. Outgoing r'ship FOUND_IN to/from Garcinia Wightii (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Garcinia Xanthochymus (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Reference:

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Desoxymorellin

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Phytochemical Properties

Associated Connections 53

Plant Connections 53