NPASS drugs

Drug Information

Drug ID:	NPD6917
Drug Name:
Molecular Formula:	C27H42O3
Canonical SMILES:	CCCCCCC(c1cc(OC)c(c(c1)OC)[C@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C)(C)C
Standard InCHI:	InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1
Standard InCHIKey:	CFMRIVODIXTERW-FDFHNCONSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6917

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	1138
0.2-0.3	2077
0.3-0.4	5598
0.4-0.5	7951
0.5-0.6	3529
0.6-0.7	7692
0.7-0.8	2492
0.8-0.85	137
0.85-0.9	23
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	0.8828	NPC472795
High Similarity	0.8828	NPC472796
High Similarity	0.875	NPC38604
High Similarity	0.875	NPC211179
High Similarity	0.872	NPC18128
High Similarity	0.872	NPC77789
High Similarity	0.8699	NPC184302
High Similarity	0.8682	NPC472797
High Similarity	0.8661	NPC76119
High Similarity	0.8661	NPC105031

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Drug Structure

NPD6917 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 0.5902 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 4.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 4.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -0.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4034 -1.5573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6963 -0.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -3.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -4.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 21 16 1 6 0 0 0 21 27 1 0 0 0 0 22 16 1 6 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9844711
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.31
ALogP	0.2763
MLogP	4.1
XLogP	8.193
HDA	1
HBD	1
Rotatable Bonds	18
TPSA	38.69
RO5 Violation	1