NPASS Natural Product

Natural Product: NPC302449

Natural Product ID:	NPC302449
Common Name:	n.a.
IUPAC Name:
Synonyms:	Buprenorphine HCl; CL-112302; NIH-8805; RX-6029-M; UM-952
Molecular Formula:	C29H41NO4.ClH
Standard InCHIKey:	UAIXRPCCYXNJMQ-RZIPZOSSSA-N
Standard InCHI:	InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1
Canonical SMILES:	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O.Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	1.7	nM	11585443
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	IC50	=	0.9	nM	11585443
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	IC50	=	1.2	nM	11585443

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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 NPC302449 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	241
0.1-0.2	1132
0.2-0.3	2615
0.3-0.4	7122
0.4-0.5	6441
0.5-0.6	7233
0.6-0.7	5213
0.7-0.8	832
0.8-0.85	55
0.85-0.9	3
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7754	Intermediate Similarity	NPC476576
0.7754	Intermediate Similarity	NPC186546
0.776	Intermediate Similarity	NPC15919
0.7765	Intermediate Similarity	NPC210140
0.7765	Intermediate Similarity	NPC191376

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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 NPC302449 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	699
0.2-0.3	1027
0.3-0.4	2586
0.4-0.5	2361
0.5-0.6	1506
0.6-0.7	656
0.7-0.8	109
0.8-0.85	16
0.85-0.9	5
0.9-0.95	7
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6772	Remote Similarity	NPD7315	Approved
0.6776	Remote Similarity	NPD4678	Approved
0.6776	Remote Similarity	NPD4675	Approved
0.6778	Remote Similarity	NPD3645	Discontinued
0.6782	Remote Similarity	NPD6111	Discontinued

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Structure

CID302449 OpenBabel06191716112D 35 40 0 0 1 0 0 0 0 0999 V2000 5.9652 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -4.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 -4.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -4.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -3.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.5097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0492 -4.5782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6165 -3.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -3.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -2.5097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5262 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -2.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0493 -3.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3327 -3.3371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0493 -2.0960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7658 -4.9919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -3.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -2.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -1.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -2.7803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 1 0 0 0 21 27 1 6 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 4 1 6 0 0 0 26 32 1 0 0 0 0 27 28 1 6 0 0 0 28 12 1 6 0 0 0 29 11 1 1 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3033050;45265653
ChEMBL	CHEMBL1200401
ZINC

Physicochemical Properties

Molecular Weight:	503.28
ALogP:	0.8142
MLogP:	3.99
XLogP:	3.699
# Rotatable Bonds:	12
Polar Surface Area:	62.16
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	35

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