Phorbol
PubChem CID: 442070
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| Compound Synonyms | PHORBOL, 17673-25-5, 4-beta-Phorbol, Isophorbol, CCRIS 694, UNII-XUZ76S9127, 4-.beta.-Phorbol, CHEBI:8116, 4beta-Phorbol, HSDB 4328, XUZ76S9127, PHORBOL [HSDB], PHORBOL [MI], NSC 154778, 4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on, 4,9,12-beta,13,20-Pentahydroxy-1,6-tigliadien-3-on, 4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one, 4alpha-Phorbol, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one, DTXSID2021155, NSC-154778, (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,6,8-tetramethyl-, (1aR-(1aalpha,1beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9a alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-, 4-Phorbol, beta-phorbol, (1AR,1BS,4AR,7AS,7BS,8R,9R,9AS)-1,1A,1B,4,4A,7A,7B,8,9,9A-DECAHYDRO-4A,7B,9,9A-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8-TETRAMETHYL-5H-CYCLOPROPA(3,4)BENZ(1,2-E)AZULEN-5-ONE, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1b,4,4a,7a,7b,8,9,9a-octahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-5(1aH)-one, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-, 4betaPhorbol, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one, 4ss-Phorbol, NSC 154778, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa(3,4)benzo(1,2-e)azulen-5-one, (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dien-5-one, 5H-CYCLOPROPA(3,4)BENZ(1,2-E)AZULEN-5-ONE, 1,1A,1B,4,4A,7A,7B,8,9,9A-DECAHYDRO-4A,7B,9,9A-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8-TETRAMETHYL-, (1AR-(1AALPHA,1BBETA,4ABETA,7AALPHA,7BALPHA,8ALPHA,9BETA,9A.ALPHA)).-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-, 5H-CYCLOPROPA[3,4]BENZ[1,2-E]AZULEN-5-ONE, 1,1A,1B,4,4A,7A,7B,8,9,9A-DECAHYDRO-4A,7B,9,9A-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8-TETRAMETHYL-, [1AR-(1AALPHA,1BBETA,4ABETA,7AALPHA,7BALPHA,8ALPHA,9BETA,9A.ALPHA]).-, 5H-CYCLOPROPA[3,4]BENZ[1,2-E]AZULEN-5-ONE, 1,1AALPHA,1BBETA,4,4A,7AALPHA,7B,8,9,9A-DECAHYDRO-4ABETA,7BALPHA,9BETA,9AALPHA-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8ALPHA-TETRAMETHYL-, (+)-, 4.b.-Phorbol, MFCD00065450, tetrahydroxy-(hydroxymethyl)-tetramethyl-[?]one, SCHEMBL14937, CHEMBL124518, DTXCID801155, QGVLYPPODPLXMB-UBTYZVCOSA-N, 26241-63-4, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR-(1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.))-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a.alpha.,1b.beta.,4,4a,7a.alpha.,7b,8,9,9a-decahydro-4a.beta.,7b.alpha.,9.beta.,9a.alpha.-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8.alpha.-tetramethyl-, (+)-, EX-A3092, HY-N2147, 4beta,9alpha,12beta,13alpha,20-Pentahydroxytiglia-1,6-dien-3-one, AKOS024418764, CCG-268216, CS-6052, LMPR0104330001, SMP2_000151, AC-33956, BS-16283, 1ST174301, NS00124665, P2732, S9389, C09155, 4,9,12beta,13,20Pentahydroxy1,6tigliadien3on, SR-05000002211, Q2705359, SR-05000002211-2, 4,9,12-beta,-13,20-Pentahydroxy-1,6-tigliadiene-3-ol, 4-BETA,9-ALPHA,12-BETA,13-ALPHA,20-PENTAHYDROXY-1,6-TIGLIADIEN-3-ONE, 1,1a,1b,4,4a,7a,7b,8,9,9aDecahydro4a,7b,9,9atetrahydroxy3(hydroxymethyl)1,1,6,8tetramethyl5Hcyclopropa(3,4)benz(1,2e)azulen5one (1aR(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)), 1,1A-BETA,1B-ALPHA,4,4A,7A-BETA,7B,8,9,9A-DECAHYDRO-4A-ALPHA,7B-ALPHA,9-BETA,9A-ALPHA-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8-ALPHA-TETRAMETHYL-5H-CYCLOPROPA(3,4)BENZ(1,2-E)AZULEN-5-ONE, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 5HCyclopropa(3,4)benz(1,2e)azulen5one, 1,1a,1b,4,4a,7a,7b,8,9,9adecahydro4a,7b,9,9atetrahydroxy3(hydroxymethyl)1,6,8tetramethyl, (1aR(1aalpha, 1beta,4abeta, 7aalpha, 7balpha, 8alpha, 9beta, 9aalpha)), 5HCyclopropa(3,4)benz(1,2e)azulen5one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9adecahydro4abeta,7balpha,9beta,9a alphatetrahydroxy3(hydroxymethyl)1,1,6,8alphatetramethyl, (+), 634-015-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@@]C3C)C))O)[C@@H][C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGVLYPPODPLXMB-UBTYZVCOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.172 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.707 |
| Synonyms | phorbol, phorbols |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | Phorbol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5043156000000006 |
| Inchi | InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all