Summary

IMPPAT Phytochemical identifier: IMPHY008521

Phytochemical name: l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline

Synonymous chemical names:
mb-1

External chemical identifiers:
CID:196528

---

Chemical structure information

SMILES:
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c(c(c2)O)O

InChI:
InChI=1S/C21H23NO7/c1-22-8-7-10-9-12(23)17(24)20(28-4)14(10)16(22)18-11-5-6-13(26-2)19(27-3)15(11)21(25)29-18/h5-6,9,16,18,23-24H,7-8H2,1-4H3/t16-,18+/m1/s1

InChIKey:
WIDCNZPRZAMWFV-AEFFLSMTSA-N

DeepSMILES:
COcccccc6OC)))C=O)O[C@@H]5[C@@H]NC)CCcc6cOC))ccc6)O))O

Functional groups:
CN(C)C, cC(=O)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3ccccc32)c2ccccc21

Scaffold Graph/Node level:
OC1OC(C2NCCC3CCCCC32)C2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC3CCCCC32)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.573

---

Chemical structure download