Natural Product: NPC473123

Natural Product ID:  NPC473123
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C37H62O9
Standard InCHIKey:  FICVTPIPOGXLJF-XHZRMMPPSA-N
Standard InCHI:  InChI=1S/C37H62O9/c1-20-27(41)28(42)29(43)31(45-20)46-26-10-11-33(4)24(34(26,5)18-38)9-12-35(6)30(33)23(44-8)15-21-22-16-32(2,3)13-14-37(22,19-39)25(40)17-36(21,35)7/h15,20,22-31,38-43H,9-14,16-19H2,1-8H3/t20-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,33+,34+,35-,36-,37-/m1/s1
Canonical SMILES:  CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C)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
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota roots PMID[26259802]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 30190 nM 20008778
NPT1872 Cell Line Bcap37 Homo sapiens IC50 > 50000 nM 17850125
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 10.6019/CHEMBL1201861
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 18183025
NPT2 Others Unspecified IC50 > 50000 nM 21377877

  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 NPC473123 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 NPC473124
0.9896 High Similarity NPC473127
0.9896 High Similarity NPC110656
0.9896 High Similarity NPC203354
0.9694 High Similarity NPC281939
0.9588 High Similarity NPC162354
0.94 High Similarity NPC38376
0.94 High Similarity NPC80210
0.9381 High Similarity NPC117714
0.9381 High Similarity NPC263756
0.9307 High Similarity NPC285253
0.9307 High Similarity NPC195116
0.9307 High Similarity NPC221110
0.9307 High Similarity NPC180459
0.9286 High Similarity NPC76497
0.9286 High Similarity NPC30289
0.9286 High Similarity NPC213674
0.9286 High Similarity NPC256133
0.9192 High Similarity NPC123796
0.9126 High Similarity NPC157474
0.9126 High Similarity NPC110494
0.9118 High Similarity NPC157530
0.9118 High Similarity NPC14630
0.9118 High Similarity NPC250089
0.91 High Similarity NPC93352
0.91 High Similarity NPC173583
0.91 High Similarity NPC471435
0.91 High Similarity NPC230948
0.91 High Similarity NPC473734
0.91 High Similarity NPC471434
0.91 High Similarity NPC148603
0.9082 High Similarity NPC64348
0.9072 High Similarity NPC240372
0.9038 High Similarity NPC476305
0.9038 High Similarity NPC473125
0.901 High Similarity NPC173859
0.901 High Similarity NPC470512
0.901 High Similarity NPC138057
0.9 High Similarity NPC99627
0.9 High Similarity NPC473129
0.8969 High Similarity NPC90583
0.8958 High Similarity NPC305160
0.8958 High Similarity NPC72817
0.8958 High Similarity NPC477927
0.8952 High Similarity NPC290608
0.8952 High Similarity NPC40133
0.8952 High Similarity NPC473128
0.8952 High Similarity NPC49413
0.8952 High Similarity NPC44298
0.8942 High Similarity NPC472987
0.8942 High Similarity NPC473021
0.8932 High Similarity NPC472901
0.8922 High Similarity NPC33053
0.8922 High Similarity NPC231340
0.8922 High Similarity NPC78034
0.8911 High Similarity NPC54521
0.8911 High Similarity NPC75608
0.8911 High Similarity NPC57065
0.8911 High Similarity NPC109792
0.89 High Similarity NPC288694
0.89 High Similarity NPC312553
0.89 High Similarity NPC159036
0.8889 High Similarity NPC473200
0.8889 High Similarity NPC7341
0.8889 High Similarity NPC473790
0.8879 High Similarity NPC473405
0.8846 High Similarity NPC103627
0.8846 High Similarity NPC170974
0.8846 High Similarity NPC191439
0.8824 High Similarity NPC472899
0.8824 High Similarity NPC472900
0.8824 High Similarity NPC472898
0.8812 High Similarity NPC472252
0.8812 High Similarity NPC16573
0.8812 High Similarity NPC189852
0.8812 High Similarity NPC245280
0.8812 High Similarity NPC473020
0.8812 High Similarity NPC131479
0.8812 High Similarity NPC114874
0.8812 High Similarity NPC286969
0.8812 High Similarity NPC155010
0.8812 High Similarity NPC473198
0.8812 High Similarity NPC120123
0.8812 High Similarity NPC16520
0.8812 High Similarity NPC8039
0.8812 High Similarity NPC211879
0.8812 High Similarity NPC157659
0.8812 High Similarity NPC31907
0.88 High Similarity NPC129372
0.88 High Similarity NPC21568
0.88 High Similarity NPC88000
0.88 High Similarity NPC285231
0.88 High Similarity NPC4831
0.88 High Similarity NPC309425
0.88 High Similarity NPC47566
0.88 High Similarity NPC472023
0.88 High Similarity NPC160734
0.8796 High Similarity NPC470515
0.8796 High Similarity NPC471548
0.8788 High Similarity NPC280825
0.8788 High Similarity NPC234287
0.8774 High Similarity NPC473159
0.875 High Similarity NPC204407
0.875 High Similarity NPC57362
0.875 High Similarity NPC473328
0.875 High Similarity NPC28844
0.875 High Similarity NPC473318
0.875 High Similarity NPC237503
0.875 High Similarity NPC306746
0.875 High Similarity NPC167383
0.8738 High Similarity NPC257964
0.8725 High Similarity NPC470885
0.8725 High Similarity NPC221562
0.8725 High Similarity NPC273879
0.8725 High Similarity NPC165033
0.8725 High Similarity NPC187400
0.8725 High Similarity NPC470768
0.8716 High Similarity NPC470517
0.8716 High Similarity NPC470914
0.8716 High Similarity NPC470911
0.8716 High Similarity NPC470915
0.8713 High Similarity NPC136816
0.87 High Similarity NPC282669
0.8679 High Similarity NPC473567
0.8679 High Similarity NPC231797
0.8679 High Similarity NPC216595
0.8673 High Similarity NPC135224
0.8673 High Similarity NPC100892
0.8673 High Similarity NPC477970
0.8673 High Similarity NPC477969
0.8667 High Similarity NPC199457
0.8667 High Similarity NPC127056
0.8667 High Similarity NPC476886
0.8667 High Similarity NPC108709
0.8667 High Similarity NPC110139
0.8667 High Similarity NPC7870
0.8667 High Similarity NPC476887
0.8667 High Similarity NPC476884
0.8667 High Similarity NPC59804
0.8667 High Similarity NPC136877
0.8667 High Similarity NPC56713
0.8667 High Similarity NPC476882
0.8667 High Similarity NPC174679
0.8667 High Similarity NPC102914
0.8667 High Similarity NPC476885
0.8667 High Similarity NPC476881
0.8667 High Similarity NPC270667
0.8667 High Similarity NPC474589
0.8667 High Similarity NPC164194
0.8667 High Similarity NPC65155
0.8667 High Similarity NPC279554
0.8667 High Similarity NPC476880
0.8667 High Similarity NPC274507
0.8667 High Similarity NPC75747
0.8667 High Similarity NPC90856
0.8667 High Similarity NPC476883
0.8667 High Similarity NPC29069
0.8667 High Similarity NPC475296
0.8667 High Similarity NPC68419
0.866 High Similarity NPC91654
0.866 High Similarity NPC474792
0.866 High Similarity NPC67398
0.8654 High Similarity NPC284807
0.8654 High Similarity NPC177246
0.8654 High Similarity NPC472897
0.8654 High Similarity NPC126147
0.8654 High Similarity NPC472896
0.8654 High Similarity NPC476123
0.8654 High Similarity NPC28198
0.8641 High Similarity NPC242748
0.8641 High Similarity NPC160816
0.8641 High Similarity NPC127801
0.8641 High Similarity NPC208477
0.8641 High Similarity NPC208594
0.8641 High Similarity NPC194842
0.8641 High Similarity NPC152584
0.8641 High Similarity NPC69737
0.8641 High Similarity NPC269627
0.8627 High Similarity NPC213190
0.8614 High Similarity NPC470434
0.86 High Similarity NPC477928
0.8585 High Similarity NPC108748
0.8585 High Similarity NPC211798
0.8585 High Similarity NPC208189
0.8585 High Similarity NPC65034
0.8585 High Similarity NPC191763
0.8585 High Similarity NPC235841
0.8585 High Similarity NPC13190
0.8585 High Similarity NPC297208
0.8585 High Similarity NPC179434
0.8585 High Similarity NPC473481
0.8585 High Similarity NPC31839
0.8585 High Similarity NPC30397
0.8585 High Similarity NPC164419
0.8571 High Similarity NPC137917
0.8571 High Similarity NPC127853
0.8571 High Similarity NPC189513
0.8558 High Similarity NPC63368
0.8558 High Similarity NPC208650
0.8558 High Similarity NPC472390

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473123 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
0.8304 Intermediate Similarity NPD8294 Approved
0.8304 Intermediate Similarity NPD8377 Approved
0.823 Intermediate Similarity NPD8378 Approved
0.823 Intermediate Similarity NPD8033 Approved
0.823 Intermediate Similarity NPD8296 Approved
0.823 Intermediate Similarity NPD8380 Approved
0.823 Intermediate Similarity NPD8379 Approved
0.823 Intermediate Similarity NPD8335 Approved
0.8125 Intermediate Similarity NPD7327 Approved
0.8125 Intermediate Similarity NPD7328 Approved
0.8053 Intermediate Similarity NPD7516 Approved
0.7913 Intermediate Similarity NPD7503 Approved
0.789 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD6686 Approved
0.7778 Intermediate Similarity NPD8328 Phase 3
0.7768 Intermediate Similarity NPD8133 Approved
0.7719 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD7645 Phase 2
0.7647 Intermediate Similarity NPD7507 Approved
0.7545 Intermediate Similarity NPD6412 Phase 2
0.7459 Intermediate Similarity NPD7319 Approved
0.7238 Intermediate Similarity NPD8171 Discontinued
0.7222 Intermediate Similarity NPD7638 Approved
0.7167 Intermediate Similarity NPD8515 Approved
0.7167 Intermediate Similarity NPD8513 Phase 3
0.7167 Intermediate Similarity NPD8516 Approved
0.7167 Intermediate Similarity NPD8517 Approved
0.7156 Intermediate Similarity NPD7640 Approved
0.7156 Intermediate Similarity NPD7639 Approved
0.7009 Intermediate Similarity NPD7748 Approved
0.6972 Remote Similarity NPD7902 Approved
0.69 Remote Similarity NPD7525 Registered
0.6825 Remote Similarity NPD7736 Approved
0.6822 Remote Similarity NPD7515 Phase 2
0.681 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6757 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD8449 Approved
0.6697 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6697 Remote Similarity NPD7900 Approved
0.6695 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6694 Remote Similarity NPD6370 Approved
0.6692 Remote Similarity NPD8450 Suspended
0.6637 Remote Similarity NPD5344 Discontinued
0.6614 Remote Similarity NPD8293 Discontinued
0.661 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6609 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6604 Remote Similarity NPD7524 Approved
0.6594 Remote Similarity NPD7625 Phase 1
0.6581 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6579 Remote Similarity NPD7632 Discontinued
0.6557 Remote Similarity NPD7115 Discovery
0.6532 Remote Similarity NPD6059 Approved
0.6532 Remote Similarity NPD6054 Approved
0.6508 Remote Similarity NPD6067 Discontinued
0.6476 Remote Similarity NPD7338 Clinical (unspecified phase)
0.646 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7838 Discovery
0.6422 Remote Similarity NPD46 Approved
0.6422 Remote Similarity NPD6698 Approved
0.6408 Remote Similarity NPD6928 Phase 2
0.64 Remote Similarity NPD6942 Approved
0.64 Remote Similarity NPD7339 Approved
0.6381 Remote Similarity NPD6695 Phase 3
0.6364 Remote Similarity NPD8297 Approved
0.6364 Remote Similarity NPD8034 Phase 2
0.6364 Remote Similarity NPD8035 Phase 2
0.6364 Remote Similarity NPD6882 Approved
0.6357 Remote Similarity NPD8074 Phase 3
0.6356 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6349 Remote Similarity NPD6015 Approved
0.6349 Remote Similarity NPD6016 Approved
0.6348 Remote Similarity NPD4159 Approved
0.6337 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6328 Remote Similarity NPD7492 Approved
0.6321 Remote Similarity NPD6400 Clinical (unspecified phase)
0.63 Remote Similarity NPD1811 Approved
0.63 Remote Similarity NPD1810 Approved
0.6299 Remote Similarity NPD5988 Approved
0.6296 Remote Similarity NPD7750 Discontinued
0.6296 Remote Similarity NPD4751 Clinical (unspecified phase)
0.629 Remote Similarity NPD6009 Approved
0.6279 Remote Similarity NPD6616 Approved
0.6273 Remote Similarity NPD3168 Discontinued
0.627 Remote Similarity NPD6319 Approved
0.6261 Remote Similarity NPD6648 Approved
0.6238 Remote Similarity NPD8264 Approved
0.6231 Remote Similarity NPD7078 Approved
0.6182 Remote Similarity NPD6051 Approved
0.6179 Remote Similarity NPD4632 Approved
0.6172 Remote Similarity NPD5125 Phase 3
0.6172 Remote Similarity NPD5126 Approved
0.617 Remote Similarity NPD6674 Discontinued
0.6161 Remote Similarity NPD6399 Phase 3
0.6154 Remote Similarity NPD6929 Approved
0.6134 Remote Similarity NPD5739 Approved
0.6134 Remote Similarity NPD6675 Approved
0.6134 Remote Similarity NPD7128 Approved
0.6134 Remote Similarity NPD6402 Approved
0.6116 Remote Similarity NPD6372 Approved
0.6116 Remote Similarity NPD6373 Approved
0.6111 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6095 Remote Similarity NPD6931 Approved
0.6095 Remote Similarity NPD6930 Phase 2
0.6094 Remote Similarity NPD6921 Approved
0.6061 Remote Similarity NPD6033 Approved
0.6055 Remote Similarity NPD3618 Phase 1
0.6036 Remote Similarity NPD5328 Approved
0.6033 Remote Similarity NPD6881 Approved
0.6033 Remote Similarity NPD7320 Approved
0.6033 Remote Similarity NPD6899 Approved
0.6019 Remote Similarity NPD4786 Approved
0.6019 Remote Similarity NPD6933 Approved
0.6016 Remote Similarity NPD6650 Approved
0.6016 Remote Similarity NPD8130 Phase 1
0.6016 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD6640 Phase 3
0.6 Remote Similarity NPD2686 Approved
0.6 Remote Similarity NPD2687 Approved
0.6 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6 Remote Similarity NPD2254 Approved
0.5982 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5981 Remote Similarity NPD3667 Approved
0.5968 Remote Similarity NPD6430 Approved
0.5968 Remote Similarity NPD6429 Approved
0.5962 Remote Similarity NPD5776 Phase 2
0.5962 Remote Similarity NPD6925 Approved
0.595 Remote Similarity NPD5701 Approved
0.595 Remote Similarity NPD5697 Approved
0.5948 Remote Similarity NPD4755 Approved
0.5943 Remote Similarity NPD7514 Phase 3
0.5943 Remote Similarity NPD7332 Phase 2
0.5935 Remote Similarity NPD7290 Approved
0.5935 Remote Similarity NPD7102 Approved
0.5935 Remote Similarity NPD4634 Approved
0.5935 Remote Similarity NPD6883 Approved
0.5929 Remote Similarity NPD6079 Approved
0.5929 Remote Similarity NPD6411 Approved
0.5929 Remote Similarity NPD7087 Discontinued
0.5929 Remote Similarity NPD7637 Suspended
0.5929 Remote Similarity NPD7983 Approved
0.5926 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5926 Remote Similarity NPD3669 Approved
0.5905 Remote Similarity NPD7145 Approved
0.59 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5888 Remote Similarity NPD6902 Approved
0.5887 Remote Similarity NPD6617 Approved
0.5887 Remote Similarity NPD6847 Approved
0.5887 Remote Similarity NPD6869 Approved
0.5882 Remote Similarity NPD5211 Phase 2
0.5878 Remote Similarity NPD7604 Phase 2
0.5877 Remote Similarity NPD5779 Approved
0.5877 Remote Similarity NPD4202 Approved
0.5877 Remote Similarity NPD5778 Approved
0.5868 Remote Similarity NPD5357 Phase 1
0.5854 Remote Similarity NPD6014 Approved
0.5854 Remote Similarity NPD6013 Approved
0.5854 Remote Similarity NPD6012 Approved
0.5847 Remote Similarity NPD5286 Approved
0.5847 Remote Similarity NPD4700 Approved
0.5847 Remote Similarity NPD4696 Approved
0.5847 Remote Similarity NPD5285 Approved
0.5846 Remote Similarity NPD5983 Phase 2
0.584 Remote Similarity NPD6053 Discontinued
0.5825 Remote Similarity NPD6926 Approved
0.5825 Remote Similarity NPD6924 Approved
0.5818 Remote Similarity NPD6893 Approved
0.5812 Remote Similarity NPD6084 Phase 2
0.5812 Remote Similarity NPD6083 Phase 2
0.581 Remote Similarity NPD6932 Approved
0.5804 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5794 Remote Similarity NPD7509 Discontinued
0.5789 Remote Similarity NPD8451 Approved
0.5789 Remote Similarity NPD6336 Discontinued
0.5785 Remote Similarity NPD5141 Approved
0.5784 Remote Similarity NPD4243 Approved
0.5776 Remote Similarity NPD7991 Discontinued
0.5772 Remote Similarity NPD6011 Approved
0.5769 Remote Similarity NPD7741 Discontinued
0.576 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5758 Remote Similarity NPD7829 Approved
0.5758 Remote Similarity NPD7830 Approved
0.5752 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5752 Remote Similarity NPD6101 Approved
0.575 Remote Similarity NPD5225 Approved
0.575 Remote Similarity NPD5224 Approved
0.575 Remote Similarity NPD5226 Approved
0.575 Remote Similarity NPD4633 Approved
0.5746 Remote Similarity NPD8448 Approved
0.5741 Remote Similarity NPD6898 Phase 1
0.5738 Remote Similarity NPD4767 Approved
0.5738 Remote Similarity NPD6008 Approved
0.5738 Remote Similarity NPD4768 Approved
0.5735 Remote Similarity NPD8391 Approved
0.5735 Remote Similarity NPD8392 Approved
0.5735 Remote Similarity NPD8390 Approved
0.5727 Remote Similarity NPD3665 Phase 1
0.5727 Remote Similarity NPD3666 Approved
0.5727 Remote Similarity NPD3133 Approved
0.5726 Remote Similarity NPD4697 Phase 3
0.5726 Remote Similarity NPD5220 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3613713
ZINC  

Physicochemical Properties

Molecular Weight:  650.44
ALogP:  -1.1544
MLogP:  4.54
XLogP:  5.288
# Rotatable Bonds:  19
Polar Surface Area:  149.07
# H-Bond Aceptor:  9
# H-Bond Donor:  6
# Rings:  6
# Heavy Atoms:  46

Download Data

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