NPASS drugs

Drug Information

Drug ID:	NPD6356
Drug Name:
Molecular Formula:	C25H32O5
Canonical SMILES:	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@]3([C@]1(CC2)C)CCC(=O)O3)C
Standard InCHI:	InChI=1S/C25H32O5/c1-23-7-4-14(26)10-13(23)11-16(22(28)29-3)20-17(23)5-8-24(2)21(20)15-12-18(15)25(24)9-6-19(27)30-25/h10,15-18,20-21H,4-9,11-12H2,1-3H3/t15-,16-,17+,18+,20-,21+,23+,24+,25+/m1/s1
Standard InCHIKey:	YDIQJONNFLVNGD-FPMRONRSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6356

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	150
0.1-0.2	943
0.2-0.3	3621
0.3-0.4	9875
0.4-0.5	6184
0.5-0.6	4296
0.6-0.7	4187
0.7-0.8	1562
0.8-0.85	61
0.85-0.9	11
0.9-0.95	0
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	0.8889	NPC28227
High Similarity	0.8791	NPC305039
High Similarity	0.8764	NPC470223
High Similarity	0.8673	NPC36321
High Similarity	0.8667	NPC195640
High Similarity	0.8646	NPC252295
High Similarity	0.8632	NPC322063
High Similarity	0.8617	NPC294266
High Similarity	0.8617	NPC472224
High Similarity	0.8617	NPC472223

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Drug Structure

NPD6356 OpenBabel08211709092D 30 35 0 0 1 0 0 0 0 0999 V2000 2.9613 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -2.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2293 -3.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0953 -2.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1756 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3633 -2.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3633 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3633 -1.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5594 -4.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -3.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 -5.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 26 2 0 0 0 0 15 12 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 1 0 0 0 17 20 1 0 0 0 0 17 23 1 6 0 0 0 18 25 1 6 0 0 0 19 27 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009105
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122017
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.22
ALogP	0.2141
MLogP	3.66
XLogP	2.983
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	69.67
RO5 Violation	0