Natural Product: NPC472898

Natural Product ID:  NPC472898
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H62O11
Standard InCHIKey:  SFQVTNVBDMIAAA-WEPBDWSQSA-N
Standard InCHI:  InChI=1S/C36H62O11/c1-17(13-20(39)30(44)33(4,5)45)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)46-31-28(43)27(42)26(41)22(16-37)47-31/h13,18-31,37-45H,9-12,14-16H2,1-8H3/b17-13+/t18-,19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,34-,35-,36-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/[C@H]([C@@H](C(O)(C)C)O)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O
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
NPO21891 Panax notoginseng Species Araliaceae Eukaryota Steamed Roots PMID[26200131]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 > 10000 nM 22652254
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 23434131
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM 9873631
NPT2 Others Unspecified Activity = 9.9 % 21630666
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 15711537

  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 NPC472898 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
1.0 High Similarity NPC472900
1.0 High Similarity NPC472899
0.9794 High Similarity NPC473198
0.9697 High Similarity NPC231340
0.9694 High Similarity NPC75608
0.9691 High Similarity NPC136816
0.96 High Similarity NPC472897
0.96 High Similarity NPC472896
0.9588 High Similarity NPC47566
0.9588 High Similarity NPC4831
0.9588 High Similarity NPC309425
0.9588 High Similarity NPC88000
0.9588 High Similarity NPC129372
0.9588 High Similarity NPC160734
0.9588 High Similarity NPC472023
0.9505 High Similarity NPC472901
0.9485 High Similarity NPC7341
0.9485 High Similarity NPC473200
0.9394 High Similarity NPC131479
0.9394 High Similarity NPC213190
0.9394 High Similarity NPC245280
0.9394 High Similarity NPC189852
0.9394 High Similarity NPC157659
0.9394 High Similarity NPC8039
0.9394 High Similarity NPC120123
0.9394 High Similarity NPC31907
0.9394 High Similarity NPC472252
0.9394 High Similarity NPC114874
0.9394 High Similarity NPC286969
0.9394 High Similarity NPC211879
0.9394 High Similarity NPC16520
0.9394 High Similarity NPC155010
0.9394 High Similarity NPC473020
0.9388 High Similarity NPC470434
0.9381 High Similarity NPC280825
0.9381 High Similarity NPC476895
0.9381 High Similarity NPC234287
0.932 High Similarity NPC472987
0.932 High Similarity NPC473021
0.9307 High Similarity NPC33053
0.93 High Similarity NPC93352
0.93 High Similarity NPC165033
0.93 High Similarity NPC221562
0.93 High Similarity NPC470885
0.93 High Similarity NPC187400
0.93 High Similarity NPC273879
0.9293 High Similarity NPC159036
0.9293 High Similarity NPC288694
0.9293 High Similarity NPC312553
0.9286 High Similarity NPC469942
0.9278 High Similarity NPC476893
0.9223 High Similarity NPC472717
0.9208 High Similarity NPC127801
0.9208 High Similarity NPC160816
0.9208 High Similarity NPC208477
0.9208 High Similarity NPC194842
0.9208 High Similarity NPC269627
0.9208 High Similarity NPC69737
0.9208 High Similarity NPC473199
0.9208 High Similarity NPC152584
0.9208 High Similarity NPC208594
0.92 High Similarity NPC16573
0.9192 High Similarity NPC476896
0.9175 High Similarity NPC472989
0.9175 High Similarity NPC90583
0.9135 High Similarity NPC472715
0.9118 High Similarity NPC208650
0.9118 High Similarity NPC63368
0.9118 High Similarity NPC473469
0.9118 High Similarity NPC14946
0.9118 High Similarity NPC190395
0.9118 High Similarity NPC181467
0.9091 High Similarity NPC64348
0.9091 High Similarity NPC282669
0.9082 High Similarity NPC243728
0.9082 High Similarity NPC473890
0.9048 High Similarity NPC216595
0.9048 High Similarity NPC472716
0.9048 High Similarity NPC473567
0.9038 High Similarity NPC191439
0.9038 High Similarity NPC103627
0.9038 High Similarity NPC65155
0.9038 High Similarity NPC170974
0.9029 High Similarity NPC235824
0.9029 High Similarity NPC159005
0.9029 High Similarity NPC180183
0.9029 High Similarity NPC246124
0.9029 High Similarity NPC7213
0.9029 High Similarity NPC472988
0.9029 High Similarity NPC220427
0.9029 High Similarity NPC6931
0.9029 High Similarity NPC38217
0.902 High Similarity NPC309448
0.902 High Similarity NPC242748
0.901 High Similarity NPC162354
0.899 High Similarity NPC158088
0.8972 High Similarity NPC146652
0.8942 High Similarity NPC157530
0.8942 High Similarity NPC473328
0.8942 High Similarity NPC154085
0.8942 High Similarity NPC125361
0.8942 High Similarity NPC302057
0.8942 High Similarity NPC473318
0.8942 High Similarity NPC43976
0.8942 High Similarity NPC51925
0.8942 High Similarity NPC250089
0.8942 High Similarity NPC28844
0.8942 High Similarity NPC296761
0.8942 High Similarity NPC14630
0.8932 High Similarity NPC226642
0.8932 High Similarity NPC234160
0.8922 High Similarity NPC475365
0.8922 High Similarity NPC312774
0.8911 High Similarity NPC272015
0.89 High Similarity NPC91497
0.8889 High Similarity NPC240372
0.8878 High Similarity NPC476894
0.8868 High Similarity NPC475354
0.8868 High Similarity NPC231797
0.8868 High Similarity NPC477050
0.8857 High Similarity NPC141433
0.8835 High Similarity NPC26798
0.8835 High Similarity NPC165405
0.8835 High Similarity NPC473923
0.8835 High Similarity NPC473476
0.8835 High Similarity NPC474569
0.8824 High Similarity NPC473123
0.8824 High Similarity NPC473124
0.8812 High Similarity NPC285231
0.8812 High Similarity NPC267510
0.8812 High Similarity NPC21568
0.8807 High Similarity NPC472080
0.88 High Similarity NPC5358
0.88 High Similarity NPC216260
0.8788 High Similarity NPC207617
0.8785 High Similarity NPC476693
0.8785 High Similarity NPC307642
0.8776 High Similarity NPC72817
0.8776 High Similarity NPC477927
0.8774 High Similarity NPC197231
0.8774 High Similarity NPC65034
0.8774 High Similarity NPC208189
0.8774 High Similarity NPC65167
0.8774 High Similarity NPC114188
0.8738 High Similarity NPC470768
0.8738 High Similarity NPC473127
0.8738 High Similarity NPC110656
0.8738 High Similarity NPC476360
0.8738 High Similarity NPC475521
0.8738 High Similarity NPC203354
0.8738 High Similarity NPC476361
0.8727 High Similarity NPC29639
0.8727 High Similarity NPC44899
0.8727 High Similarity NPC5883
0.8727 High Similarity NPC304260
0.8725 High Similarity NPC470053
0.8716 High Similarity NPC93883
0.8716 High Similarity NPC20979
0.8716 High Similarity NPC100048
0.8716 High Similarity NPC476690
0.8713 High Similarity NPC471247
0.87 High Similarity NPC76486
0.8692 High Similarity NPC19888
0.8679 High Similarity NPC154856
0.8679 High Similarity NPC52241
0.8679 High Similarity NPC475317
0.8667 High Similarity NPC476541
0.8667 High Similarity NPC80210
0.8667 High Similarity NPC476539
0.8667 High Similarity NPC476538
0.8667 High Similarity NPC38376
0.8667 High Similarity NPC476540
0.8654 High Similarity NPC470056
0.8654 High Similarity NPC470767
0.8654 High Similarity NPC470763
0.8654 High Similarity NPC181845
0.8654 High Similarity NPC470055
0.8641 High Similarity NPC473129
0.8641 High Similarity NPC99627
0.8641 High Similarity NPC475701
0.8636 High Similarity NPC10366
0.8627 High Similarity NPC470054
0.8627 High Similarity NPC263756
0.8627 High Similarity NPC117714
0.8627 High Similarity NPC31346
0.8624 High Similarity NPC99620
0.8624 High Similarity NPC193382
0.8624 High Similarity NPC5311
0.8624 High Similarity NPC199428
0.8624 High Similarity NPC310341
0.8611 High Similarity NPC144068
0.8611 High Similarity NPC51154
0.8598 High Similarity NPC13190
0.8586 High Similarity NPC305160
0.8585 High Similarity NPC306131
0.8585 High Similarity NPC475670
0.8585 High Similarity NPC40440
0.8585 High Similarity NPC285253
0.8585 High Similarity NPC42482
0.8585 High Similarity NPC476835

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472898 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
0.8571 High Similarity NPD8033 Approved
0.8482 Intermediate Similarity NPD8377 Approved
0.8482 Intermediate Similarity NPD8294 Approved
0.8468 Intermediate Similarity NPD7327 Approved
0.8468 Intermediate Similarity NPD7328 Approved
0.8407 Intermediate Similarity NPD8296 Approved
0.8407 Intermediate Similarity NPD8335 Approved
0.8407 Intermediate Similarity NPD8380 Approved
0.8407 Intermediate Similarity NPD8379 Approved
0.8407 Intermediate Similarity NPD8378 Approved
0.8393 Intermediate Similarity NPD7516 Approved
0.7966 Intermediate Similarity NPD7507 Approved
0.7931 Intermediate Similarity NPD7503 Approved
0.7788 Intermediate Similarity NPD8133 Approved
0.7769 Intermediate Similarity NPD7319 Approved
0.7727 Intermediate Similarity NPD6412 Phase 2
0.7629 Intermediate Similarity NPD7525 Registered
0.7624 Intermediate Similarity NPD7524 Approved
0.7596 Intermediate Similarity NPD8171 Discontinued
0.75 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6686 Approved
0.7434 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD6695 Phase 3
0.7339 Intermediate Similarity NPD7640 Approved
0.7339 Intermediate Similarity NPD7639 Approved
0.7288 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD7750 Discontinued
0.7258 Intermediate Similarity NPD7736 Approved
0.7248 Intermediate Similarity NPD7638 Approved
0.7213 Intermediate Similarity NPD8328 Phase 3
0.7131 Intermediate Similarity NPD6370 Approved
0.7115 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD6931 Approved
0.71 Intermediate Similarity NPD6930 Phase 2
0.7049 Intermediate Similarity NPD8515 Approved
0.7049 Intermediate Similarity NPD8513 Phase 3
0.7049 Intermediate Similarity NPD8516 Approved
0.7049 Intermediate Similarity NPD8517 Approved
0.704 Intermediate Similarity NPD8293 Discontinued
0.7031 Intermediate Similarity NPD8449 Approved
0.7 Intermediate Similarity NPD7115 Discovery
0.7 Intermediate Similarity NPD7645 Phase 2
0.7 Intermediate Similarity NPD6929 Approved
0.6977 Remote Similarity NPD8450 Suspended
0.6967 Remote Similarity NPD6059 Approved
0.6967 Remote Similarity NPD6054 Approved
0.6939 Remote Similarity NPD6942 Approved
0.6939 Remote Similarity NPD7339 Approved
0.6931 Remote Similarity NPD7514 Phase 3
0.6931 Remote Similarity NPD6928 Phase 2
0.693 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6869 Remote Similarity NPD6933 Approved
0.6852 Remote Similarity NPD7087 Discontinued
0.6807 Remote Similarity NPD6882 Approved
0.6807 Remote Similarity NPD8297 Approved
0.68 Remote Similarity NPD6925 Approved
0.68 Remote Similarity NPD5776 Phase 2
0.6786 Remote Similarity NPD4225 Approved
0.6774 Remote Similarity NPD6016 Approved
0.6774 Remote Similarity NPD6015 Approved
0.6765 Remote Similarity NPD7332 Phase 2
0.6762 Remote Similarity NPD6893 Approved
0.6754 Remote Similarity NPD7632 Discontinued
0.6746 Remote Similarity NPD7492 Approved
0.6739 Remote Similarity NPD7625 Phase 1
0.6733 Remote Similarity NPD7145 Approved
0.6723 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6721 Remote Similarity NPD6009 Approved
0.672 Remote Similarity NPD5988 Approved
0.67 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6902 Approved
0.6697 Remote Similarity NPD8034 Phase 2
0.6697 Remote Similarity NPD7637 Suspended
0.6697 Remote Similarity NPD8035 Phase 2
0.6694 Remote Similarity NPD6319 Approved
0.6693 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD6924 Approved
0.6667 Remote Similarity NPD5344 Discontinued
0.6667 Remote Similarity NPD6926 Approved
0.6667 Remote Similarity NPD6067 Discontinued
0.6641 Remote Similarity NPD7078 Approved
0.6636 Remote Similarity NPD6399 Phase 3
0.6634 Remote Similarity NPD6932 Approved
0.6612 Remote Similarity NPD4632 Approved
0.6598 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6581 Remote Similarity NPD6675 Approved
0.6581 Remote Similarity NPD7128 Approved
0.6581 Remote Similarity NPD6402 Approved
0.6581 Remote Similarity NPD5739 Approved
0.6555 Remote Similarity NPD6373 Approved
0.6555 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6555 Remote Similarity NPD6372 Approved
0.6538 Remote Similarity NPD6898 Phase 1
0.6522 Remote Similarity NPD4159 Approved
0.6509 Remote Similarity NPD4786 Approved
0.6505 Remote Similarity NPD6683 Phase 2
0.6491 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6899 Approved
0.6471 Remote Similarity NPD7320 Approved
0.6471 Remote Similarity NPD6881 Approved
0.6466 Remote Similarity NPD5211 Phase 2
0.6462 Remote Similarity NPD6033 Approved
0.6455 Remote Similarity NPD3168 Discontinued
0.6449 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6649 Approved
0.6446 Remote Similarity NPD6650 Approved
0.6446 Remote Similarity NPD8130 Phase 1
0.6442 Remote Similarity NPD7509 Discontinued
0.6429 Remote Similarity NPD7748 Approved
0.6408 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6404 Remote Similarity NPD4755 Approved
0.6404 Remote Similarity NPD7902 Approved
0.6387 Remote Similarity NPD5701 Approved
0.6387 Remote Similarity NPD5697 Approved
0.6385 Remote Similarity NPD8074 Phase 3
0.6364 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7102 Approved
0.6364 Remote Similarity NPD4634 Approved
0.6364 Remote Similarity NPD7290 Approved
0.6364 Remote Similarity NPD5328 Approved
0.6364 Remote Similarity NPD6051 Approved
0.6364 Remote Similarity NPD6883 Approved
0.6356 Remote Similarity NPD5141 Approved
0.6339 Remote Similarity NPD4202 Approved
0.6337 Remote Similarity NPD1811 Approved
0.6337 Remote Similarity NPD4784 Approved
0.6337 Remote Similarity NPD4785 Approved
0.6337 Remote Similarity NPD1810 Approved
0.6333 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6321 Remote Similarity NPD3667 Approved
0.6311 Remote Similarity NPD6617 Approved
0.6311 Remote Similarity NPD6847 Approved
0.6311 Remote Similarity NPD6869 Approved
0.6303 Remote Similarity NPD6640 Phase 3
0.6303 Remote Similarity NPD6008 Approved
0.63 Remote Similarity NPD7152 Approved
0.63 Remote Similarity NPD7150 Approved
0.63 Remote Similarity NPD7151 Approved
0.63 Remote Similarity NPD4243 Approved
0.6299 Remote Similarity NPD7741 Discontinued
0.6293 Remote Similarity NPD5286 Approved
0.6293 Remote Similarity NPD4700 Approved
0.6293 Remote Similarity NPD6648 Approved
0.6293 Remote Similarity NPD5285 Approved
0.6293 Remote Similarity NPD4696 Approved
0.6286 Remote Similarity NPD4748 Discontinued
0.6281 Remote Similarity NPD6014 Approved
0.6281 Remote Similarity NPD6013 Approved
0.6281 Remote Similarity NPD6012 Approved
0.6279 Remote Similarity NPD7604 Phase 2
0.6275 Remote Similarity NPD8264 Approved
0.6263 Remote Similarity NPD6922 Approved
0.6263 Remote Similarity NPD6923 Approved
0.6261 Remote Similarity NPD6083 Phase 2
0.6261 Remote Similarity NPD6084 Phase 2
0.625 Remote Similarity NPD7515 Phase 2
0.625 Remote Similarity NPD6079 Approved
0.625 Remote Similarity NPD5983 Phase 2
0.6239 Remote Similarity NPD3618 Phase 1
0.6228 Remote Similarity NPD7991 Discontinued
0.6204 Remote Similarity NPD6400 Clinical (unspecified phase)
0.62 Remote Similarity NPD7143 Approved
0.62 Remote Similarity NPD7144 Approved
0.6198 Remote Similarity NPD6011 Approved
0.6186 Remote Similarity NPD5224 Approved
0.6186 Remote Similarity NPD5226 Approved
0.6186 Remote Similarity NPD5225 Approved
0.6186 Remote Similarity NPD4633 Approved
0.6183 Remote Similarity NPD6336 Discontinued
0.6179 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6167 Remote Similarity NPD4767 Approved
0.6167 Remote Similarity NPD4768 Approved
0.6161 Remote Similarity NPD46 Approved
0.6161 Remote Similarity NPD6698 Approved
0.6161 Remote Similarity NPD7838 Discovery
0.614 Remote Similarity NPD7900 Approved
0.614 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6134 Remote Similarity NPD5174 Approved
0.6134 Remote Similarity NPD5175 Approved
0.6129 Remote Similarity NPD6053 Discontinued
0.6116 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6940 Discontinued
0.6106 Remote Similarity NPD7983 Approved
0.6102 Remote Similarity NPD5223 Approved
0.6077 Remote Similarity NPD5126 Approved
0.6077 Remote Similarity NPD5125 Phase 3
0.6071 Remote Similarity NPD4753 Phase 2
0.6066 Remote Similarity NPD4729 Approved
0.6066 Remote Similarity NPD8174 Phase 2
0.6066 Remote Similarity NPD4730 Approved
0.604 Remote Similarity NPD2254 Approved
0.604 Remote Similarity NPD2686 Approved
0.604 Remote Similarity NPD2687 Approved
0.6034 Remote Similarity NPD5221 Approved
0.6034 Remote Similarity NPD5222 Approved
0.6034 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6034 Remote Similarity NPD4697 Phase 3
0.6033 Remote Similarity NPD5357 Phase 1
0.6018 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6018 Remote Similarity NPD7136 Phase 2

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593734
ZINC  

Physicochemical Properties

Molecular Weight:  670.43
ALogP:  -1.4416
MLogP:  4.21
XLogP:  2.656
# Rotatable Bonds:  24
Polar Surface Area:  200.53
# H-Bond Aceptor:  11
# H-Bond Donor:  9
# Rings:  5
# Heavy Atoms:  47

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs