NPASS Natural Product

Natural Product: NPC56962

Natural Product ID:	NPC56962
Common Name:	n.a.
IUPAC Name:
Synonyms:	24-Epiquadrangularic Acid L
Molecular Formula:	C30H50O6
Standard InCHIKey:	WWIHQMXKPHUIKR-UVFBOVLQSA-N
Standard InCHI:	InChI=1S/C30H50O6/c1-17(7-10-21(31)25(2,3)36)18-11-12-27(5)19-8-9-20-28(6,24(34)35)22(32)15-23(33)30(20)16-29(19,30)14-13-26(18,27)4/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19+,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1
Canonical SMILES:	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)CC[C@@H](C(O)(C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30384	Combretum quadrangulare	Species	Combretaceae	Eukaryota				PMID[10650080]

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	>	100	ug/ml	21130541

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Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC56962 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	1968
0.2-0.3	5127
0.3-0.4	10558
0.4-0.5	5059
0.5-0.6	3731
0.6-0.7	3322
0.7-0.8	777
0.8-0.85	89
0.85-0.9	17
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7738	Intermediate Similarity	NPC156277
0.7738	Intermediate Similarity	NPC473267
0.7738	Intermediate Similarity	NPC58057
0.7742	Intermediate Similarity	NPC473319
0.7742	Intermediate Similarity	NPC3032

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC56962 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	317
0.1-0.2	3118
0.2-0.3	3595
0.3-0.4	1326
0.4-0.5	377
0.5-0.6	262
0.6-0.7	139
0.7-0.8	19
0.8-0.85	4
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5862	Remote Similarity	NPD5135	Approved
0.5862	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD6672	Approved
0.5865	Remote Similarity	NPD5737	Approved
0.5865	Remote Similarity	NPD7513	Clinical (unspecified phase)

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Structure

NPC56962 OpenBabel07101719252D 36 40 0 0 1 0 0 0 0 0999 V2000 -4.8363 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -5.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -3.5032 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1910 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 -0.8660 -1.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.7601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8289 -5.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -4.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -3.1379 -6.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -4.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 17 1 1 1 0 0 0 17 18 1 0 0 0 0 18 26 1 1 0 0 0 19 27 1 6 0 0 0 19 29 1 0 0 0 0 20 28 1 1 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 1 0 0 0 22 28 1 1 0 0 0 22 32 1 0 0 0 0 23 30 1 6 0 0 0 23 33 1 0 0 0 0 24 28 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 1 0 0 0 27 5 1 6 0 0 0 28 6 1 1 0 0 0 29 30 1 6 0 0 0 30 16 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10649269
ChEMBL	CHEMBL514459
ZINC

Physicochemical Properties

Molecular Weight:	506.36
ALogP:	-0.634
MLogP:	4.1
XLogP:	6.899
# Rotatable Bonds:	17
Polar Surface Area:	118.22
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	36

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