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Sclareolide

PubChem CID: 929262

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Compound Synonyms Sclareolide, 564-20-5, (3aR)-(+)-Sclareolide, Norambreinolide, (+)-sclareolide, 12-Norambreinolide, CLAREOLIDE, Norambreinolide, (+)-, (3aR,5aS,9aS,9bR)-Decahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan-2(1H)-one, DTXSID8047686, Decahydrotetramethylnaphthofuranone, 37W4O0O6E6, (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one, EINECS 209-269-0, SCLAREOLIDE [FHFI], MLS001173371, (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one, DTXCID6027686, FEMA NO. 3794, SMR000538921, Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-, 3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethylnaphtho(2,1-b)furan-2(1H)-one, Naphtho(2,1-b)furan-2(1H)-one, 3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethyl-, Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR-(3aalpha,5abeta,9aalpha,9bbeta))-, MFCD00134168, Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-, UNII-37W4O0O6E6, (3aR)-(+)-Sclareolide, (+)-12-Norambreinolide, Decahydrotetramethylnaphthofuranone, Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, [3ar-(3a.alpha.,5a.beta.,9a.alpha.,9b.beta.)]-, CLARY SAGE LACTONE, SCLAREOLIDE [INCI], (3a,R)-(+)-Sclareolide, SCHEMBL83395, Sclareolide (Norambreinolide), CHEMBL304461, cid_929262, BDBM75178, CHEBI:156168, HMS2860M07, (3aR)-(+)-Sclareolide, 97%, HY-N0129, Tox21_302544, s2355, AKOS015901397, CCG-208493, DS-7369, FS34059, NCGC00163620-01, NCGC00163620-03, NCGC00256856-01, CAS-564-20-5, (3aR)-(+)-Sclareolide, analytical standard, CS-0007855, S0847, (3aR)-(+)-Sclareolide, natural, 97%, FG, H10516, SR-01000812893, SR-01000812893-3, BRD-K72925150-001-10-3, BRD-K72925150-001-11-1, (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzouran-2-one, (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one, (3AR-(3aalpha,5abeta,9aalpha,9bbeta))decahydro-3a,6,6,9a-tetramethylnaphth(2,1-b)furan-2(1H)-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC3CCCCC3C2C1
Np Classifier Class Norlabdane diterpenoids
Deep Smiles O=CC[C@H][C@@]O5)C)CC[C@@H][C@]6C)CCCC6C)C
Heavy Atom Count 18.0
Classyfire Class Naphthofurans
Scaffold Graph Node Level OC1CC2C(CCC3CCCCC32)O1
Isotope Atom Count 0.0
Molecular Complexity 387.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q9UNA4, O42275, P81908, n.a., P0DTD1, P10275, Q16236, P19838
Iupac Name (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.3
Gsk 4 400 Rule True
Molecular Formula C16H26O2
Scaffold Graph Node Bond Level O=C1CC2C(CCC3CCCCC32)O1
Prediction Swissadme 0.0
Inchi Key IMKJGXCIJJXALX-SHUKQUCYSA-N
Silicos It Class Soluble
Fcsp3 0.9375
Logs -4.641
Rotatable Bond Count 0.0
Logd 3.729
Synonyms sclareolide
Esol Class Moderately soluble
Functional Groups CC(=O)OC
Compound Name Sclareolide
Prediction Hob Swissadme 0.0
Exact Mass 250.193
Formal Charge 0.0
Monoisotopic Mass 250.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 250.38
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.113968399999999
Inchi InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
Smiles C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216
  • 2. Outgoing r'ship FOUND_IN to/from Ipomoea Asarifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963
  • 4. Outgoing r'ship FOUND_IN to/from Lamium Album (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1168321
  • 5. Outgoing r'ship FOUND_IN to/from Naregamia Alata (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699168
  • 7. Outgoing r'ship FOUND_IN to/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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