NPASS drugs

Drug Information

Drug ID:	NPD6648
Drug Name:
Molecular Formula:	C26H34O7
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O
Standard InCHI:	InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
Standard InCHIKey:	NGGMYCMLYOUNGM-CSDLUJIJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6648

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	151
0.1-0.2	810
0.2-0.3	2625
0.3-0.4	4109
0.4-0.5	10885
0.5-0.6	8167
0.6-0.7	3490
0.7-0.8	641
0.8-0.85	12
0.85-0.9	0
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
Intermediate Similarity	0.8469	NPC472995
Intermediate Similarity	0.8404	NPC475087
Intermediate Similarity	0.8367	NPC469583
Intermediate Similarity	0.8283	NPC472997
Intermediate Similarity	0.8283	NPC472996
Intermediate Similarity	0.8235	NPC11956
Intermediate Similarity	0.82	NPC472998
Intermediate Similarity	0.82	NPC120446
Intermediate Similarity	0.819	NPC181994
Intermediate Similarity	0.8155	NPC23584

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Drug Structure

NPD6648 OpenBabel08211710072D 34 36 0 0 1 0 0 0 0 0999 V2000 -0.6907 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7588 -0.9001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0000 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5000 5.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5981 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 -1.5000 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 5.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 6 0 0 0 20 25 1 1 0 0 0 20 33 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 25 3 1 1 0 0 0 25 33 1 0 0 0 0 26 16 1 6 0 0 0 26 31 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6917655
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.23
ALogP	2.1703
MLogP	3.55
XLogP	3.479
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	97.89
RO5 Violation	1