(3S,4S,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one
PubChem CID: 101243385
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCC(CCCC4CCCC(C4)CC4CCC(CC1)CC4)CC23 |
| Deep Smiles | OC[C@@H]Occcccc6)cCCNC=O)/C=CccccOccc[C@@H]%23O))ccc6O))OC))))))))cc6))))))))))))c[nH]5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCC(CCOC3CCC4NCC(CCN1)C4C3)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H28N2O7 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccc(cc2)Oc2cccc(c2)CCOc2ccc3[nH]cc(c3c2)CCN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYKHLLTYMPMIRA-WVNGDECYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2068965517241379 |
| Logs | -4.755 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.688 |
| Synonyms | ipobscurine c, ipobscurine d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=CC(=O)NC, cO, cOC, cOc, c[nH]c |
| Compound Name | (3S,4S,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.19 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.7828573684210545 |
| Inchi | InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33)/b9-4-/t26-,28-/m0/s1 |
| Smiles | COC1=CC2=CC(=C1O)OC3=CC=C(C=C3)/C=C\C(=O)NCCC4=CNC5=C4C=C(C=C5)O[C@H]([C@H]2O)CO |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Obscura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all