NPASS drugs

Drug Information

Drug ID:	NPD7096
Drug Name:
Molecular Formula:	C28H36O7
Canonical SMILES:	CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1OC(CC2)C(=O)O
Standard InCHI:	InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
Standard InCHIKey:	ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7096

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	253
0.1-0.2	1066
0.2-0.3	2136
0.3-0.4	4737
0.4-0.5	7532
0.5-0.6	3791
0.6-0.7	3733
0.7-0.8	4111
0.8-0.85	2266
0.85-0.9	1106
0.9-0.95	159
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	0.9467	NPC293286
High Similarity	0.94	NPC35567
High Similarity	0.94	NPC138288
High Similarity	0.94	NPC171651
High Similarity	0.94	NPC243171
High Similarity	0.9333	NPC319910
High Similarity	0.9333	NPC254412
High Similarity	0.9333	NPC262038
High Similarity	0.9333	NPC278476
High Similarity	0.9333	NPC295650

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Drug Structure

NPD7096 OpenBabel08211711362D 36 38 0 0 1 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 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 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 18 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 29 2 0 0 0 0 19 26 2 0 0 0 0 20 27 2 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 35 1 0 0 0 0 26 35 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007307; DCL000070
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114999
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.25
ALogP	-2.0039
MLogP	3.77
XLogP	5.646
HDA	3
HBD	1
Rotatable Bonds	18
TPSA	91.29
RO5 Violation	2