Summary

IMPPAT Phytochemical identifier: IMPHY008372

Phytochemical name: Nilgherron A

Synonymous chemical names:
nilgherron a

External chemical identifiers:
CID:101593089

---

Chemical structure information

SMILES:
O=C1C(=C2C(=C[C@H]3[C@@]4([C@]2(C)CCCC4(C)C)Oc2c(O3)c(cc3c2CC2=CCCC([C@@H]2C[C@H]3O)(C)C)C(O)(C)C)C=C1C(O)(C)C)O

InChI:
InChI=1S/C40H52O7/c1-35(2)13-10-12-21-16-24-23(28(41)20-25(21)35)19-27(38(7,8)45)34-33(24)47-40-29(46-34)18-22-17-26(37(5,6)44)31(42)32(43)30(22)39(40,9)15-11-14-36(40,3)4/h12,17-19,25,28-29,41,43-45H,10-11,13-16,20H2,1-9H3/t25-,28-,29+,39-,40-/m1/s1

InChIKey:
SKGZCUTVSQBXDR-OFYJQKEPSA-N

DeepSMILES:
O=CC=CC=C[C@H][C@@][C@]6C)CCCC6C)C))))))OccO6)cccc6CC=CCCC[C@@H]6C[C@H]%11O))))C)C))))))))))CO)C)C)))))))))C=C6CO)C)C))))))O

Functional groups:
CC1=CC(=CC)C(C)=C(O)C1=O, CC=C(C)C, CO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5

Scaffold Graph/Node level:
OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1

Scaffold Graph level:
CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.241

---

Chemical structure download