Summary

IMPPAT Phytochemical identifier: IMPHY005412

Phytochemical name: (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaco

Synonymous chemical names:
terchebulin

External chemical identifiers:
CID:16175790, MolPort-039-338-784

---

Chemical structure information

SMILES:
OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3Oc3cc4c5c6c(c(-c7c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c3O)O)O

InChI:
InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1

InChIKey:
XLTUFSWXCLUYIA-OMAMPWTPSA-N

DeepSMILES:
OCO[C@@H]COC=O)cccO)ccc6Occccccc-ccC=O)O[C@H]%23[C@H][C@H]%27OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O))))))cO)cO)c6oc%10=O)))))))c=O)oc6c%10O)))))))))))))O))O

Functional groups:
COC(C)O, c=O, cC(=O)OC, cO, cOc, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc3oc(=O)c4cc(cc5oc(=O)c2c3c54)Oc2ccccc21

Scaffold Graph/Node level:
OC1OCC2OCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC3OC(O)C4CC(CC5OC(O)C2C3C54)OC2CCCCC12

Scaffold Graph level:
CC1CCC2CCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCC3CC(C)C4CC(CC5CCCCC15)CC1CC(C)C2C3C14

---

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: 1.176

---

Chemical structure download