NPASS Compound

Natural Product: NPC300147

Natural Product ID	NPC300147
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CAGJKBHKRIWRBO-HLJTUZSJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	21159133
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 5.2774 2.2201 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 1.2172 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 1.6585 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -0.1283 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.2056 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -1.1902 0.6778 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9320 -1.6457 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 0.1198 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3725 1.0962 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -0.0767 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7295 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 0.7110 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 0.3022 0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5728 0.6623 0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3293 0.4329 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 2.1861 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 2.6756 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 1.8393 -0.7126 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5486 0.4085 -1.0549 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5923 -0.5281 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 0.3286 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 0.6489 -2.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 0.0595 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9071 -1.4253 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -1.5445 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -1.0763 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0726 -2.0909 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -1.0924 0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0835 -1.0843 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -2.4301 0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8501 -2.2935 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -3.0601 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -3.4750 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 1.8942 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 1.7019 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 3.0726 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 2.5865 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 2.2755 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 2.3879 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 0.8487 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -0.3217 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 -0.1073 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -2.1881 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -1.2381 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -2.4685 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9049 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -0.7740 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 0.6460 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.9321 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 2.1025 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.5111 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.0640 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.6875 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 0.9624 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -0.3495 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.1771 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 1.3548 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 2.5367 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 2.6929 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.9403 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 3.6746 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 2.3274 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 -0.0834 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 -0.6500 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 -1.5285 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 -0.6395 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 1.1661 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 1.4834 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 0.4878 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -2.0108 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.7985 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -2.6270 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -0.8928 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -3.0838 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -2.0393 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9618 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -1.3142 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -1.9755 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -0.2062 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -2.6147 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -4.1840 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 2.6268 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 1 6 28 30 1 0 30 31 1 0 31 32 2 0 30 33 1 0 18 34 1 0 9 2 1 0 28 10 1 0 31 6 1 0 26 13 1 0 23 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 1 9 49 1 0 9 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 13 54 1 6 15 55 1 0 15 56 1 0 15 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 17 61 1 0 18 62 1 6 20 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 23 69 1 6 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 29 77 1 0 29 78 1 0 29 79 1 0 30 80 1 1 33 81 1 0 34 82 1 0 M END

Standard InCHIKey	CAGJKBHKRIWRBO-HLJTUZSJSA-N
Standard InCHI	InChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3/t19-,20+,21+,22-,24-,26-,27-,28-,29+,30-/m0/s1
SMILES	CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H](C2=O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	472.36	Volume:	514.542 ? Van der Waals volume.
Dense:	0.918	LogP:	3.511 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.557 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.251 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	27.0
TPSA:	77.76 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	3.0	Rings:	5.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.453	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.056	Fsp³:	0.9
MCE-18:	106.667 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.726	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.019 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.393	Promiscuous compounds:	0.251

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.407	MDCK Permeability:	-5.046
Pgp-inhibitor:	0.333	Pgp-substrate:	0.016
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.006
20% Bioavailability (F20%):	0.953	30% Bioavailability (F30%):	0.196
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.963	MRP1:	0.48
Plasma Protein Binding (PPB):	93.347%	Volume Distribution (VD):	-0.125
Fu:	5.119% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.227	BCRP inhibitor:	0.7
BSEP inhibitor:	0.991

ADMET: Metabolism

CYP1A2-inhibitor:	0.039	CYP1A2-substrate:	0.037
CYP2C19-inhibitor:	0.998	CYP2C19-substrate:	0.031
CYP2C9-inhibitor:	0.354	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.005
CYP3A4-inhibitor:	0.033	CYP3A4-substrate:	0.085
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.726
HLM stability:	0.941 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

7.276

Half-life (T1/2):

0.851

ADMET: Toxicity

hERG Blockers:	0.033	hERG Blockers (10um):	0.172
Human Hepatotoxicity (H-HT):	0.632	Drug-induced Liver Injury (DILI):	0.412
AMES Toxicity:	0.695	Rat Oral Acute Toxicity:	0.779
Maximum Recommended Daily Dose:	0.509	Skin Sensitization:	0.989
Carcinogencity:	0.965	Eye Corrosion:	0.002
Eye Irritation:	0.326	Respiratory Toxicity:	0.857
Drug-induced Neurotoxicity:	0.225	Ototoxicity:	0.616
Hematotoxicity:	0.823	Drug-induced Nephrotoxicity:	0.913
Genotoxicity:	0.923	RPMI-8226 Immunitoxicity:	0.127
A549 Cytotoxicity:	0.922	Hek293 Cytotoxicity:	0.684
BCF:	1.796 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.944 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.455 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.768 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31315	Pueraria peduncularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31315	Pueraria peduncularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC300147 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	20569
0.1-0.2	24682
0.2-0.3	3826
0.3-0.4	648
0.4-0.5	104
0.5-0.6	22
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6935	Remote Similarity	NPC53744
0.6769	Remote Similarity	NPC213412
0.6613	Remote Similarity	NPC196753
0.6	Remote Similarity	NPC480924
0.5692	Remote Similarity	NPC474989
0.5672	Remote Similarity	NPC230295
0.5672	Remote Similarity	NPC98386
0.5441	Remote Similarity	NPC238992
0.5441	Remote Similarity	NPC470588
0.5385	Remote Similarity	NPC290598
0.5385	Remote Similarity	NPC30590
0.5373	Remote Similarity	NPC101475
0.5294	Remote Similarity	NPC235341
0.5294	Remote Similarity	NPC253807
0.5294	Remote Similarity	NPC158662
0.5278	Remote Similarity	NPC270768
0.5278	Remote Similarity	NPC59263
0.5278	Remote Similarity	NPC210106
0.527	Remote Similarity	NPC480919
0.5217	Remote Similarity	NPC253402
0.5147	Remote Similarity	NPC237344
0.5139	Remote Similarity	NPC99254
0.5122	Remote Similarity	NPC237503
0.507	Remote Similarity	NPC246708
0.5067	Remote Similarity	NPC263393
0.5063	Remote Similarity	NPC480920

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC300147 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7222
0.1-0.2	1868
0.2-0.3	57
0.3-0.4	2
0.4-0.5	0
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5493	Remote Similarity	NPD7645	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data