NPASS drugs

Drug Information

Drug ID:	NPD4691
Drug Name:
Molecular Formula:	C21H28O2
Canonical SMILES:	C/C=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
Standard InCHIKey:	WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4691

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	100
0.1-0.2	1214
0.2-0.3	5876
0.3-0.4	11324
0.4-0.5	5450
0.5-0.6	4293
0.6-0.7	1980
0.7-0.8	504
0.8-0.85	89
0.85-0.9	30
0.9-0.95	21
0.95-1	9

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	1.0	NPC251929
High Similarity	1.0	NPC2634
High Similarity	1.0	NPC265782
High Similarity	0.9848	NPC54123
High Similarity	0.9846	NPC139397
High Similarity	0.9701	NPC474228
High Similarity	0.9701	NPC303613
High Similarity	0.9697	NPC260040
High Similarity	0.9697	NPC307176
High Similarity	0.9412	NPC251705

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Drug Structure

NPD4691 OpenBabel08211705262D 23 26 0 0 1 0 0 0 0 0999 V2000 -1.7220 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -2.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -1.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6753 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.4505 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 5.0568 -2.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 22 2 0 0 0 0 15 6 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 6 0 0 0 19 23 2 0 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP001389
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439929
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.21
ALogP	1.2873
MLogP	3.55
XLogP	4.086
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	34.14
RO5 Violation	0