NPASS Natural Product

Natural Product: NPC33338

Natural Product ID:	NPC33338
Common Name:	(1S)-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-6,7-Diol
IUPAC Name:	(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Synonyms:
Molecular Formula:	C10H13NO2
Standard InCHIKey:	IBRKLUSXDYATLG-LURJTMIESA-N
Standard InCHI:	InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
Canonical SMILES:	C[C@@H]1NCCc2c1cc(O)c(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10247	Orthosphenia mexicana	Species	Celastraceae	Eukaryota	UNPD*
NPO10431	Eupatorium gracile	Species	Asteraceae	Eukaryota	UNPD*
NPO10802	Rhinoceros sondaicus	Species	Rhinocerotidae	Eukaryota	UNPD*
NPO11233	Pseudocyphellaria impressa	Species	Lobariaceae	Eukaryota	UNPD*
NPO11915	Lecanora planaica	Species	Lecanoraceae	Eukaryota	UNPD*
NPO12438	Fomes cajanderi	Species	Coriolaceae	Eukaryota	UNPD*
NPO12697	Baccharis megapotamica	Species	Asteraceae	Eukaryota	UNPD*
NPO13396	Aplophyllum popovii	NA	NA	NA	UNPD*
NPO13563	Alstonia deplanchei	Species	Apocynaceae	Eukaryota	UNPD*
NPO13719	Salacia prinoides	Species	Sertulariidae	Eukaryota	UNPD*

Showing 1 to 10 of 57 entries

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Biological Activity

Activity Type	# Activity
AC50	1
Ki	2
Others	1
Potency	11

Activity Type	# Activity
Individual Protein	14
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	251.2	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT243	Individual Protein	Dopamine D2 receptor	Homo sapiens	Ki	=	5000	nM	24559070
NPT244	Individual Protein	Dopamine D3 receptor	Homo sapiens	Ki	=	500	nM	24559070
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	21.5	nM	24559070
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC33338 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	149
0.1-0.2	1172
0.2-0.3	6230
0.3-0.4	6772
0.4-0.5	7615
0.5-0.6	7141
0.6-0.7	1429
0.7-0.8	335
0.8-0.85	30
0.85-0.9	9
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7343	Intermediate Similarity	NPC130595
0.7343	Intermediate Similarity	NPC93882
0.7346	Intermediate Similarity	NPC239775
0.7346	Intermediate Similarity	NPC476331
0.7357	Intermediate Similarity	NPC322366

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC33338 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	606
0.2-0.3	1070
0.3-0.4	1552
0.4-0.5	3125
0.5-0.6	1992
0.6-0.7	537
0.7-0.8	129
0.8-0.85	20
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6794	Remote Similarity	NPD311	Approved
0.6795	Remote Similarity	NPD2874	Phase 2
0.6797	Remote Similarity	NPD4127	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3555	Approved
0.68	Remote Similarity	NPD3553	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	91588
ChEMBL	CHEMBL1195032
ZINC

Physicochemical Properties

Molecular Weight:	179.09
ALogP:	-1.0729
MLogP:	2.23
XLogP:	0.899
# Rotatable Bonds:	3
Polar Surface Area:	52.49
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	13

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