NPASS drugs

Drug Information

Drug ID:	NPD5276
Drug Name:
Molecular Formula:	C22H30O2
Canonical SMILES:	CCC(=O)[C@@]1(C)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21
Standard InCHI:	InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
Standard InCHIKey:	QFFCYTLOTYIJMR-XMGTWHOFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5276

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	105
0.1-0.2	1112
0.2-0.3	5488
0.3-0.4	11902
0.4-0.5	6228
0.5-0.6	3993
0.6-0.7	1594
0.7-0.8	380
0.8-0.85	50
0.85-0.9	30
0.9-0.95	8
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9265	NPC307176
High Similarity	0.913	NPC181204
High Similarity	0.9118	NPC139397
High Similarity	0.9041	NPC170793
High Similarity	0.9	NPC303613
High Similarity	0.9	NPC470044
High Similarity	0.9	NPC470045
High Similarity	0.9	NPC474228
High Similarity	0.8986	NPC251929
High Similarity	0.8986	NPC159577

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5276 OpenBabel08211706322D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.3587 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -1.9392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8406 -1.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9117 -3.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 21 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 23 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 1 0 0 0 22 3 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	36709
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.22
ALogP	1.1344
MLogP	3.66
XLogP	3.982
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	34.14
RO5 Violation	0