Phytonadione
PubChem CID: 5284607
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| Compound Synonyms | VITAMIN K1, Phylloquinone, phytonadione, 84-80-0, Phytomenadione, Phytylmenadione, 3-Phytylmenadione, Aquamephyton, Phyllochinon, Konakion, Mephyton, Monodion, Synthex P, Fitomenadiona, 2-Methyl-3-phytyl-1,4-naphthoquinone, Mono-Kay, Phyllochinonum, Phytomenadionum, Phytonadionum, trans-Phylloquinone, Kinadion, Combinal K1, Kativ N, alpha-Phylloquinone, K-Ject, Aqua mephyton, Antihemorrhagic vitamin, Vitamin K 1, 79083-00-4, Fitomenadione, Aqua-Mephytin, Phythyl-menadion, Kephton, 2-Methyl-3-phytyl-1,4-naphthochinon, 2',3'-trans-Vitamin K1, 11104-38-4, CHEBI:18067, Phylloquinone e-form, Vitamin K1(20), DTXSID8023472, 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione, 1,4-Naphthalenedione,2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione, 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione, MFCD00214063, NSC 270681, NSC-270681, S5Z3U87QHF, VitaminK1, 1,4-Naphthoquinone, 2-methyl-3-phytyl-, DTXCID003472, MLF3D1712D, Phytonadione, (E)-(+/-)-, 2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione, 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(E)))-, Orakay, 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone, 2-Methyl-3-phythyl-1,4-naphthochinon, CAS-84-80-0, rel-2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione, Phytonadione, K1, 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione, Phyllochinon [German], Fitomenadione [DCIT], Vitamin K1 (VAN), Phytonadione [USP:JAN], UNII-S5Z3U87QHF, Phytomenadione, Phytonadione, Vitamin K1, Phylloquinone, Fitomenadiona [INN-Spanish], Phytomenadionum [INN-Latin], Kanavit, Neokay, a-Phylloquinone, Konakion mm, NSC270681, vitaminum k1, 2-Methyl-3-((2E)-3,7,11,15-tetramethyl-2-hexadecenyl)naphthoquinone, Konakion mm paed, HSDB 3162, (E)-phytonadione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione, 2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione, Vitamin K?, NCGC00159423-02, EINECS 201-564-2, EINECS 234-330-3, EINECS 279-052-3, Vitamin K1 (contains up to 20% cis isomer), vitamin K1, 11, Vitamin K1 (generic), Vitamin K1 ,(S), Vitamin K1 (Standard), VEDA-K1, VETA-K1, PHYTONADIONE [JAN], 2-Methyl-3-phytyl-1,4-naphthochinon [German], phylloquinone, 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE, Phylloquinone, Phytomenadione, SCHEMBL3882, 2',3'-trans-phylloquinone, Vitamin K1 (Phylloquinone), Vitamin K1, viscous liquid, CHEMBL1550, UNII-MLF3D1712D, 5VET002 Veta K-1, PHYTONADIONE, (E)-, PHYLLOQUINONE, (E)-, MLS001074732, PHYTONADIONEPHYTONADIONE, BIDD:GT0793, PHYTOMENADIONE, (E)-, PHYTONADIONE (USP-RS), SCHEMBL351365, PHYTOMENADIONE (MART.), 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone #, -2-enyl)naphthalene-1,4-dione, BDBM24782, HY-N0684R, B02BA01, MSK1513, [r-[r*,R*-(E)]]-2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-napthalenedione, [r-[r*,R*-(E)]]-2-Methyl-3-(3-7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione, PHYLLOQUINONE E-FORM [MI], HMS2094G09, HMS2270J10, Pharmakon1600-01505485, 10485-69-5, HY-N0684, PHYTOMENADIONE (EP IMPURITY), PHYTONADIONE (USP MONOGRAPH), Tox21_111655, BDBM50553259, LMPR02030028, NSC760373, s4698, 2-Methyl-3-phytyl-1,4-napthoquinone, AKOS015841892, Tox21_111655_1, 1ST1513, A034SE7857, CCG-213568, CS-6376, DB01022, FV28716, NSC-760373, (R*,R*-(E))-(1)-2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone, NCGC00159423-03, Phylloquinone (K1), analytical standard, AC-34846, AS-13734, SMR000112043, SBI-0206926.P001, trans-Phytomenadione 100 microg/mL in Ethanol, AB00698065_04, EN300-22411510, Q186093, SR-05000001941, C31H46O2 (2-methyl-3-phytyl-1,4-naphthoquinone), SR-05000001941-1, BRD-K76661572-001-07-6, BRD-K76661572-001-08-4, Z2568644345, 2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec, 84C51B31-3CE2-476B-BE66-A84BDD46A513, VITAMIN K1, 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE, Phytomenadione, European Pharmacopoeia (EP) Reference Standard, Phytonadione, United States Pharmacopeia (USP) Reference Standard, 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalened- ione, Vitamin K1, BioXtra, >=99.0% (sum of isomers, HPLC), mixtur of isomers, 1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-, 1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-, 2-Methyl-3-((2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-naphthoquinone, Phytonadione, Pharmaceutical Secondary Standard, Certified Reference Material, 1,4-NAPHTHALENEDIONE, 2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-YL)-, REL-, 2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECENYL)-1,4-NAPHTHALENEDIONE, 2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenedione, Konakion, Mephyton, MIXTURE OF THE TRANS (E) AND CIS (Z) ISOMERS CONTAINING NOT LESS THAN 75% OF TRANS-PHYTOMENADIONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC/C=C/CC=CC)C=O)ccC6=O))cccc6)))))))))))/C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P15559, P38435, P02818, Q9BQB6, Q9UNA4, Q9Y253, n.a., O75496, Q9NUW8, O95398, P0DTD1, P37840 |
| Iupac Name | 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT920 |
| Xlogp | 10.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Quinone and hydroquinone lipids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H46O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBWXNTAXLNYFJB-NKFFZRIASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6129032258064516 |
| Logs | -5.703 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Logd | 6.66 |
| Synonyms | 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione, 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone, 2-Methyl-3-phytyl-1,4-naphthochinon, 2-Methyl-3-phytyl-1,4-naphthoquinone, 3-Phytylmenadione, alpha-Phylloquinone, Fitomenadiona, Phyllochinon, Phyllochinonum, Phytomenadione, Phytomenadionum, Phytonadione, Phytonadionum, Phytylmenadione, trans-Phylloquinone, a-Phylloquinone, Α-phylloquinone, Vitamin K hydroquinone (phylloquinone), Phyllohydroquinone, Phylloquinone, Aquamephyton, Konakion, Vitamin K 1, 2',3'-trans-Vitamin K1, 2’,3’-trans-vitamin K1, Vitamin K1, phylloquinone, phylloquinone (vitamin k1), vitamin k1 |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC1=C(C)C(=O)ccC1=O |
| Compound Name | Phytonadione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -8.718228854545456 |
| Inchi | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 |
| Smiles | CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Vitamin K compounds |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference:ISBN:9780896038776