NPASS Natural Product

Natural Product: NPC24772

Natural Product ID:	NPC24772
Common Name:	Zizyberanalic Acid
IUPAC Name:
Synonyms:	Zizyberanalic Acid
Molecular Formula:	C30H46O4
Standard InCHIKey:	SLWJVQQNDGLXTK-KAVLTQCNSA-N
Standard InCHI:	InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24-,27+,28+,29-,30-/m0/s1
Canonical SMILES:	O=C[C@@H]1[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C
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
NPO26000	Breynia fruticosa	Species	Phyllanthaceae	Eukaryota	roots	Xishuangbanna of Yunnan Province, China		PMID[21428418]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	21428418
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	21428418
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	21428418
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	21428418
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21428418

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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 NPC24772 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	126
0.1-0.2	966
0.2-0.3	4331
0.3-0.4	11394
0.4-0.5	4741
0.5-0.6	4306
0.6-0.7	3558
0.7-0.8	1369
0.8-0.85	80
0.85-0.9	12
0.9-0.95	3
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7802	Intermediate Similarity	NPC98270
0.7802	Intermediate Similarity	NPC471034
0.7812	Intermediate Similarity	NPC69548
0.7812	Intermediate Similarity	NPC184848
0.7812	Intermediate Similarity	NPC48330

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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 NPC24772 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1737
0.2-0.3	4060
0.3-0.4	2192
0.4-0.5	556
0.5-0.6	164
0.6-0.7	226
0.7-0.8	85
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6525	Remote Similarity	NPD6370	Approved
0.6531	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD4729	Approved
0.6545	Remote Similarity	NPD5128	Approved
0.6545	Remote Similarity	NPD4730	Approved

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Structure

CID24772 OpenBabel06191715352D 34 38 0 0 1 0 0 0 0 0999 V2000 -0.2217 3.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 4.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 2.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 2.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8222 1.4232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2862 0.0009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6439 -0.9479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8217 0.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6436 1.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2865 -0.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2859 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 0.4742 0.0000 C 0 0 1 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 1.6437 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4648 1.4227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7109 1.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 1.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 2 0 0 0 0 18 17 1 1 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 1 0 0 0 20 24 1 0 0 0 0 20 29 1 6 0 0 0 21 26 1 0 0 0 0 21 29 1 6 0 0 0 22 28 1 6 0 0 0 22 29 1 0 0 0 0 23 30 1 6 0 0 0 24 26 1 0 0 0 0 24 32 1 6 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 27 28 1 6 0 0 0 28 6 1 6 0 0 0 29 7 1 6 0 0 0 30 25 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	54582219
ChEMBL	CHEMBL1782597
ZINC

Physicochemical Properties

Molecular Weight:	470.34
ALogP:	2.238
MLogP:	4.32
XLogP:	8.733
# Rotatable Bonds:	11
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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