Summary

IMPPAT Phytochemical identifier: IMPHY008605

Phytochemical name: Nobotanin G

Synonymous chemical names:
nobotanin g

External chemical identifiers:
CID:16183164

---

Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)109-57-56-34(106-68(58(57)110-65(20)100)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52-,53-,55-,56-,57+,58-,67+,68+/m1/s1

InChIKey:
QIMAIZDPMVRNRN-OAYCMOTGSA-N

DeepSMILES:
O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OC(OC(=O)c2ccccc2)CCC1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OC(OC(O)C2CCCCC2)CCC1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)CCC1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.946

---

Chemical structure download