NPASS Natural Product

Natural Product: NPC268343

Natural Product ID:	NPC268343
Common Name:	Maoecrystal M
IUPAC Name:
Synonyms:	Maoecrystal M
Molecular Formula:	C48H64O16
Standard InCHIKey:	XAUPVVJNAXCPIJ-XVWPPZNOSA-N
Standard InCHI:	InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31-17-45(57)47-29(41(31,21-61-45)13-11-33(39)63-25(3)51)9-7-27(35(47)53)43(37(47)55)15-16-44(43)28-8-10-30-42-14-12-34(64-26(4)52)40(6,20-60-24(2)50)32(42)18-46(58,62-22-42)48(30,36(28)54)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,33?,34?,35-,36-,39+,40+,41-,42-,43?,44?,45+,46+,47-,48-/m1/s1
Canonical SMILES:	CC(=O)OC[C@]1(C)C(CC[C@@]23[C@@H]1C[C@](O)(OC2)[C@]12[C@H]3CC[C@H]([C@H]1O)C1(C2=O)CCC21[C@@H]1CC[C@@H]3[C@](C2=O)([C@@H]1O)[C@@]1(O)OC[C@@]23CCC([C@@]([C@H]2C1)(C)COC(=O)C)OC(=O)C)OC(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1927	Isodon eriocalyx	Species	Lamiaceae	Eukaryota	Aerial parts			PMID[20949916]
NPO14739	Rabdosia eriocalyx	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	10000	nM	20949916
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	6000	nM	20949916
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	7000	nM	20949916

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 NPC268343 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC268343 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

CID268343 OpenBabel06191716072D 64 74 0 0 1 0 0 0 0 0999 V2000 7.5318 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 5.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 4.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.0000 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 4.3203 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 4.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.8546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9364 0.7998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7752 2.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0628 2.0608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4279 1.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3774 3.1583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1521 2.7851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5480 3.3258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7704 1.8440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3669 1.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8545 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 2.1729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9144 3.5800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6554 2.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4741 2.4825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9481 0.9481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 0.9481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4401 0.5714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7932 2.9908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6676 1.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6965 2.3150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8054 1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 4.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 4.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 5.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 1.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 3.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 4.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 2.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 3.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 31 1 0 0 0 0 17 45 1 0 0 0 0 18 32 1 0 0 0 0 18 46 1 0 0 0 0 19 39 1 0 0 0 0 19 59 1 0 0 0 0 20 40 1 0 0 0 0 20 60 1 0 0 0 0 21 41 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 49 2 0 0 0 0 23 59 1 0 0 0 0 24 50 2 0 0 0 0 24 60 1 0 0 0 0 25 51 2 0 0 0 0 25 63 1 0 0 0 0 26 52 2 0 0 0 0 26 64 1 0 0 0 0 27 35 1 0 0 0 0 27 43 1 6 0 0 0 28 36 1 0 0 0 0 28 44 1 1 0 0 0 29 41 1 1 0 0 0 29 47 1 0 0 0 0 30 42 1 6 0 0 0 30 48 1 0 0 0 0 31 39 1 1 0 0 0 31 41 1 0 0 0 0 32 40 1 6 0 0 0 32 42 1 0 0 0 0 33 39 1 0 0 0 0 33 63 1 0 0 0 0 34 40 1 0 0 0 0 34 64 1 0 0 0 0 35 47 1 1 0 0 0 35 53 1 0 0 0 0 36 48 1 1 0 0 0 36 54 1 0 0 0 0 37 43 1 0 0 0 0 37 55 2 0 0 0 0 38 44 1 0 0 0 0 38 48 1 0 0 0 0 38 56 2 0 0 0 0 39 5 1 6 0 0 0 40 6 1 1 0 0 0 41 13 1 1 0 0 0 42 22 1 6 0 0 0 43 44 1 0 0 0 0 45 47 1 1 0 0 0 45 57 1 0 0 0 0 45 61 1 0 0 0 0 46 58 1 1 0 0 0 46 62 1 0 0 0 0 47 37 1 6 0 0 0 48 46 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53324467
ChEMBL	CHEMBL1641884
ZINC

Physicochemical Properties

Molecular Weight:	896.42
ALogP:
MLogP:	4.98
XLogP:	0.926
# Rotatable Bonds:	20
Polar Surface Area:
# H-Bond Aceptor:	16
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	64

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General Info & Identifiers & Properties
Structure MOL file
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