Natural Product: NPC472236

Natural Product ID:  NPC472236
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H50O7
Standard InCHIKey:  KMYRSXWWSSXABO-VVRGCLTLSA-N
Standard InCHI:  InChI=1S/C38H50O7/c1-23-21-35(43-30(23)41)22-24(2)36(44-35)17-15-34(7)33(36,6)16-18-37-32(5)14-13-27(39)31(3,4)26(32)20-28(38(34,37)45-37)42-29(40)19-25-11-9-8-10-12-25/h8-12,23-24,26,28H,13-22H2,1-7H3/t23-,24-,26+,28+,32+,33+,34-,35+,36-,37+,38+/m1/s1
Canonical SMILES:  O=C(O[C@H]1C[C@H]2C(C)(C)C(=O)CC[C@@]2([C@@]23[C@@]1(O2)[C@]1(C)CC[C@@]2([C@@]1(C)CC3)O[C@]1(C[C@H]2C)C[C@H](C(=O)O1)C)C)Cc1ccccc1
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
NPO33399 abies faxoniana Species Pinaceae Eukaryota PMID[25554367]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 50000 nM 18687006
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 50000 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 > 50000 nM 20304655
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000 nM PubChem BioAssay data set

  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 NPC472236 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 NPC472235
0.8217 Intermediate Similarity NPC477491
0.8112 Intermediate Similarity NPC471911
0.8112 Intermediate Similarity NPC4242
0.8105 Intermediate Similarity NPC471176
0.8063 Intermediate Similarity NPC477488
0.8052 Intermediate Similarity NPC154675
0.8027 Intermediate Similarity NPC325078
0.8 Intermediate Similarity NPC40138
0.7973 Intermediate Similarity NPC471856
0.7973 Intermediate Similarity NPC475135
0.7961 Intermediate Similarity NPC475417
0.7961 Intermediate Similarity NPC475561
0.7922 Intermediate Similarity NPC472658
0.7922 Intermediate Similarity NPC472657
0.7898 Intermediate Similarity NPC326328
0.7898 Intermediate Similarity NPC309991
0.7898 Intermediate Similarity NPC323356
0.7898 Intermediate Similarity NPC471138
0.7891 Intermediate Similarity NPC475652
0.7891 Intermediate Similarity NPC210591
0.7891 Intermediate Similarity NPC214550
0.7862 Intermediate Similarity NPC478073
0.7847 Intermediate Similarity NPC475493
0.7843 Intermediate Similarity NPC254558
0.7838 Intermediate Similarity NPC473112
0.7838 Intermediate Similarity NPC473758
0.7838 Intermediate Similarity NPC48017
0.7838 Intermediate Similarity NPC476094
0.7838 Intermediate Similarity NPC473085
0.7838 Intermediate Similarity NPC4341
0.7838 Intermediate Similarity NPC184747
0.7838 Intermediate Similarity NPC473440
0.7838 Intermediate Similarity NPC473060
0.7838 Intermediate Similarity NPC147880
0.7838 Intermediate Similarity NPC473613
0.7838 Intermediate Similarity NPC473109
0.7838 Intermediate Similarity NPC211137
0.7838 Intermediate Similarity NPC200592
0.7838 Intermediate Similarity NPC43241
0.7838 Intermediate Similarity NPC473081
0.7832 Intermediate Similarity NPC3450
0.7832 Intermediate Similarity NPC122504
0.7823 Intermediate Similarity NPC283375
0.7823 Intermediate Similarity NPC475373
0.7823 Intermediate Similarity NPC183122
0.7821 Intermediate Similarity NPC475638
0.7821 Intermediate Similarity NPC290683
0.7821 Intermediate Similarity NPC475548
0.7821 Intermediate Similarity NPC326235
0.7821 Intermediate Similarity NPC323001
0.7801 Intermediate Similarity NPC473082
0.78 Intermediate Similarity NPC131966
0.78 Intermediate Similarity NPC191387
0.7799 Intermediate Similarity NPC475536
0.7799 Intermediate Similarity NPC165234
0.7799 Intermediate Similarity NPC275477
0.7793 Intermediate Similarity NPC159811
0.7785 Intermediate Similarity NPC471862
0.7778 Intermediate Similarity NPC472418
0.7771 Intermediate Similarity NPC318447
0.7771 Intermediate Similarity NPC322048
0.7764 Intermediate Similarity NPC325732
0.7764 Intermediate Similarity NPC324769
0.7764 Intermediate Similarity NPC61891
0.775 Intermediate Similarity NPC475300
0.775 Intermediate Similarity NPC475437
0.775 Intermediate Similarity NPC473797
0.775 Intermediate Similarity NPC475505
0.775 Intermediate Similarity NPC475464
0.775 Intermediate Similarity NPC473641
0.7748 Intermediate Similarity NPC470231
0.774 Intermediate Similarity NPC474608
0.7733 Intermediate Similarity NPC63737
0.7733 Intermediate Similarity NPC140021
0.7722 Intermediate Similarity NPC49297
0.7718 Intermediate Similarity NPC79921
0.7718 Intermediate Similarity NPC475400
0.7716 Intermediate Similarity NPC471861
0.7707 Intermediate Similarity NPC70344
0.7703 Intermediate Similarity NPC184109
0.7697 Intermediate Similarity NPC471100
0.7697 Intermediate Similarity NPC471107
0.7692 Intermediate Similarity NPC471135
0.7688 Intermediate Similarity NPC43304
0.7688 Intermediate Similarity NPC477188
0.7688 Intermediate Similarity NPC477190
0.7687 Intermediate Similarity NPC195647
0.7687 Intermediate Similarity NPC66761
0.7687 Intermediate Similarity NPC472577
0.7687 Intermediate Similarity NPC17877
0.7687 Intermediate Similarity NPC291638
0.7682 Intermediate Similarity NPC473673
0.7682 Intermediate Similarity NPC191082
0.7682 Intermediate Similarity NPC270498
0.7682 Intermediate Similarity NPC246480
0.7682 Intermediate Similarity NPC147217
0.7682 Intermediate Similarity NPC475429
0.7682 Intermediate Similarity NPC177340
0.7682 Intermediate Similarity NPC139067
0.7682 Intermediate Similarity NPC477894
0.7658 Intermediate Similarity NPC181924
0.7647 Intermediate Similarity NPC474241
0.7643 Intermediate Similarity NPC469456
0.7643 Intermediate Similarity NPC282239
0.764 Intermediate Similarity NPC66193
0.7632 Intermediate Similarity NPC57628
0.7632 Intermediate Similarity NPC95265
0.7632 Intermediate Similarity NPC188865
0.7632 Intermediate Similarity NPC471912
0.7632 Intermediate Similarity NPC475122
0.7632 Intermediate Similarity NPC25768
0.7632 Intermediate Similarity NPC11685
0.7632 Intermediate Similarity NPC472569
0.7632 Intermediate Similarity NPC163719
0.7632 Intermediate Similarity NPC125106
0.7632 Intermediate Similarity NPC70716
0.7632 Intermediate Similarity NPC472573
0.7632 Intermediate Similarity NPC95810
0.7632 Intermediate Similarity NPC476974
0.7632 Intermediate Similarity NPC51314
0.7632 Intermediate Similarity NPC67777
0.7632 Intermediate Similarity NPC80895
0.7632 Intermediate Similarity NPC472570
0.7628 Intermediate Similarity NPC477905
0.7622 Intermediate Similarity NPC473423
0.7613 Intermediate Similarity NPC476173
0.7613 Intermediate Similarity NPC112216
0.7613 Intermediate Similarity NPC7095
0.761 Intermediate Similarity NPC476784
0.7609 Intermediate Similarity NPC473860
0.7606 Intermediate Similarity NPC114927
0.7606 Intermediate Similarity NPC473083
0.76 Intermediate Similarity NPC477904
0.76 Intermediate Similarity NPC183270
0.7595 Intermediate Similarity NPC217091
0.7595 Intermediate Similarity NPC106895
0.7593 Intermediate Similarity NPC471134
0.759 Intermediate Similarity NPC469421
0.7586 Intermediate Similarity NPC147561
0.7584 Intermediate Similarity NPC262324
0.7582 Intermediate Similarity NPC177940
0.7582 Intermediate Similarity NPC471104
0.7582 Intermediate Similarity NPC171525
0.7582 Intermediate Similarity NPC470157
0.7582 Intermediate Similarity NPC472572
0.7582 Intermediate Similarity NPC277053
0.7582 Intermediate Similarity NPC174982
0.7582 Intermediate Similarity NPC470159
0.7582 Intermediate Similarity NPC70403
0.7582 Intermediate Similarity NPC29704
0.7582 Intermediate Similarity NPC184817
0.7582 Intermediate Similarity NPC96903
0.7582 Intermediate Similarity NPC472568
0.7582 Intermediate Similarity NPC472575
0.7582 Intermediate Similarity NPC476973
0.7582 Intermediate Similarity NPC200471
0.7582 Intermediate Similarity NPC472571
0.7582 Intermediate Similarity NPC473088
0.7582 Intermediate Similarity NPC301946
0.7582 Intermediate Similarity NPC469349
0.7582 Intermediate Similarity NPC158663
0.7578 Intermediate Similarity NPC478124
0.7578 Intermediate Similarity NPC55744
0.7569 Intermediate Similarity NPC195224
0.7566 Intermediate Similarity NPC163087
0.7566 Intermediate Similarity NPC91703
0.7564 Intermediate Similarity NPC478123
0.7564 Intermediate Similarity NPC62792
0.7564 Intermediate Similarity NPC51602
0.7561 Intermediate Similarity NPC469420
0.7552 Intermediate Similarity NPC473110
0.7552 Intermediate Similarity NPC473111
0.7552 Intermediate Similarity NPC470818
0.7551 Intermediate Similarity NPC472656
0.755 Intermediate Similarity NPC16912
0.7548 Intermediate Similarity NPC250046
0.7548 Intermediate Similarity NPC81698
0.7548 Intermediate Similarity NPC473215
0.7548 Intermediate Similarity NPC60509
0.7547 Intermediate Similarity NPC469417
0.7547 Intermediate Similarity NPC472393
0.7546 Intermediate Similarity NPC473557
0.7546 Intermediate Similarity NPC473468
0.7546 Intermediate Similarity NPC475567
0.7534 Intermediate Similarity NPC470278
0.7532 Intermediate Similarity NPC475552
0.7532 Intermediate Similarity NPC473611
0.7532 Intermediate Similarity NPC34066
0.7532 Intermediate Similarity NPC473602
0.7532 Intermediate Similarity NPC478263
0.7531 Intermediate Similarity NPC478125
0.7531 Intermediate Similarity NPC322420
0.7516 Intermediate Similarity NPC241951
0.7516 Intermediate Similarity NPC470152
0.7516 Intermediate Similarity NPC472548
0.7516 Intermediate Similarity NPC475759
0.75 Intermediate Similarity NPC329913
0.75 Intermediate Similarity NPC198455
0.75 Intermediate Similarity NPC165260

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472236 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
0.7576 Intermediate Similarity NPD7799 Discontinued
0.7426 Intermediate Similarity NPD7094 Approved
0.7426 Intermediate Similarity NPD6858 Approved
0.7355 Intermediate Similarity NPD7236 Approved
0.7248 Intermediate Similarity NPD7961 Discontinued
0.7125 Intermediate Similarity NPD7239 Suspended
0.7083 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.6912 Remote Similarity NPD6008 Approved
0.6797 Remote Similarity NPD6663 Approved
0.678 Remote Similarity NPD8407 Phase 2
0.6779 Remote Similarity NPD7736 Approved
0.6753 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6739 Remote Similarity NPD6685 Approved
0.6726 Remote Similarity NPD7057 Phase 3
0.6726 Remote Similarity NPD4966 Approved
0.6726 Remote Similarity NPD7058 Phase 2
0.6726 Remote Similarity NPD4965 Approved
0.6726 Remote Similarity NPD4967 Phase 2
0.6705 Remote Similarity NPD8368 Discontinued
0.669 Remote Similarity NPD7610 Discontinued
0.6689 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7798 Approved
0.6647 Remote Similarity NPD6234 Discontinued
0.6645 Remote Similarity NPD5736 Approved
0.6644 Remote Similarity NPD7741 Discontinued
0.6611 Remote Similarity NPD8424 Clinical (unspecified phase)
0.661 Remote Similarity NPD7685 Pre-registration
0.66 Remote Similarity NPD7078 Approved
0.6577 Remote Similarity NPD7492 Approved
0.6571 Remote Similarity NPD7228 Approved
0.657 Remote Similarity NPD7199 Phase 2
0.657 Remote Similarity NPD8127 Discontinued
0.6548 Remote Similarity NPD37 Approved
0.6538 Remote Similarity NPD8361 Approved
0.6538 Remote Similarity NPD8435 Approved
0.6538 Remote Similarity NPD8360 Approved
0.6536 Remote Similarity NPD7084 Phase 3
0.6534 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6533 Remote Similarity NPD6616 Approved
0.6531 Remote Similarity NPD6054 Approved
0.6527 Remote Similarity NPD7028 Phase 2
0.6522 Remote Similarity NPD5765 Approved
0.6494 Remote Similarity NPD7184 Clinical (unspecified phase)
0.649 Remote Similarity NPD8293 Discontinued
0.6483 Remote Similarity NPD2629 Approved
0.6483 Remote Similarity NPD4766 Approved
0.6478 Remote Similarity NPD7305 Phase 1
0.6443 Remote Similarity NPD6370 Approved
0.6429 Remote Similarity NPD8434 Phase 2
0.6425 Remote Similarity NPD7240 Approved
0.6424 Remote Similarity NPD7507 Approved
0.6419 Remote Similarity NPD6059 Approved
0.6412 Remote Similarity NPD5760 Phase 2
0.6412 Remote Similarity NPD5761 Phase 2
0.6405 Remote Similarity NPD7319 Approved
0.6402 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6912 Phase 3
0.6387 Remote Similarity NPD7497 Discontinued
0.6387 Remote Similarity NPD7055 Discontinued
0.638 Remote Similarity NPD8166 Discontinued
0.6376 Remote Similarity NPD6016 Approved
0.6376 Remote Similarity NPD6015 Approved
0.6369 Remote Similarity NPD8032 Phase 2
0.6369 Remote Similarity NPD7458 Discontinued
0.6343 Remote Similarity NPD3787 Discontinued
0.6333 Remote Similarity NPD5126 Approved
0.6333 Remote Similarity NPD6765 Approved
0.6333 Remote Similarity NPD5125 Phase 3
0.6333 Remote Similarity NPD5988 Approved
0.6333 Remote Similarity NPD6764 Approved
0.6327 Remote Similarity NPD3317 Approved
0.6327 Remote Similarity NPD6009 Approved
0.6325 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6324 Remote Similarity NPD1989 Approved
0.6309 Remote Similarity NPD7009 Phase 2
0.629 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6287 Remote Similarity NPD6273 Approved
0.6276 Remote Similarity NPD8297 Approved
0.6276 Remote Similarity NPD6882 Approved
0.6267 Remote Similarity NPD3024 Approved
0.6267 Remote Similarity NPD3025 Approved
0.6265 Remote Similarity NPD6143 Clinical (unspecified phase)
0.625 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6243 Remote Similarity NPD8485 Approved
0.6242 Remote Similarity NPD6065 Approved
0.6225 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6221 Remote Similarity NPD8455 Phase 2
0.6216 Remote Similarity NPD4198 Discontinued
0.6209 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6196 Remote Similarity NPD6005 Phase 3
0.6196 Remote Similarity NPD6785 Approved
0.6196 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6196 Remote Similarity NPD6002 Phase 3
0.6196 Remote Similarity NPD6784 Approved
0.6196 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6196 Remote Similarity NPD6004 Phase 3
0.6184 Remote Similarity NPD3023 Approved
0.6184 Remote Similarity NPD3026 Approved
0.6171 Remote Similarity NPD5537 Clinical (unspecified phase)
0.617 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6138 Remote Similarity NPD4234 Approved
0.6138 Remote Similarity NPD2067 Discontinued
0.6138 Remote Similarity NPD4233 Approved
0.6136 Remote Similarity NPD5494 Approved
0.6133 Remote Similarity NPD7516 Approved
0.6131 Remote Similarity NPD1693 Approved
0.6131 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6131 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6122 Remote Similarity NPD4632 Approved
0.612 Remote Similarity NPD7962 Phase 2
0.6118 Remote Similarity NPD3019 Approved
0.6111 Remote Similarity NPD6899 Approved
0.6111 Remote Similarity NPD7097 Phase 1
0.6111 Remote Similarity NPD6881 Approved
0.6111 Remote Similarity NPD7320 Approved
0.6098 Remote Similarity NPD5763 Approved
0.6098 Remote Similarity NPD5762 Approved
0.6096 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6096 Remote Similarity NPD6649 Approved
0.6096 Remote Similarity NPD6650 Approved
0.6096 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6096 Remote Similarity NPD8130 Phase 1
0.6093 Remote Similarity NPD6319 Approved
0.609 Remote Similarity NPD3094 Phase 2
0.6087 Remote Similarity NPD8312 Approved
0.6087 Remote Similarity NPD8313 Approved
0.6084 Remote Similarity NPD6402 Approved
0.6084 Remote Similarity NPD5739 Approved
0.6084 Remote Similarity NPD5048 Discontinued
0.6084 Remote Similarity NPD7128 Approved
0.6084 Remote Similarity NPD6675 Approved
0.6078 Remote Similarity NPD7604 Phase 2
0.6078 Remote Similarity NPD8328 Phase 3
0.6075 Remote Similarity NPD8150 Discontinued
0.6071 Remote Similarity NPD2066 Phase 3
0.6069 Remote Similarity NPD6372 Approved
0.6069 Remote Similarity NPD6373 Approved
0.6067 Remote Similarity NPD7327 Approved
0.6067 Remote Similarity NPD7328 Approved
0.6062 Remote Similarity NPD3614 Approved
0.6062 Remote Similarity NPD2566 Approved
0.6062 Remote Similarity NPD4745 Approved
0.6062 Remote Similarity NPD3088 Approved
0.6062 Remote Similarity NPD2572 Clinical (unspecified phase)
0.6062 Remote Similarity NPD3089 Approved
0.6062 Remote Similarity NPD7714 Approved
0.6062 Remote Similarity NPD2574 Discontinued
0.6062 Remote Similarity NPD2573 Approved
0.6062 Remote Similarity NPD3615 Approved
0.6062 Remote Similarity NPD2571 Approved
0.6062 Remote Similarity NPD3616 Approved
0.6062 Remote Similarity NPD7715 Approved
0.6062 Remote Similarity NPD4746 Phase 3
0.6062 Remote Similarity NPD3087 Approved
0.6062 Remote Similarity NPD2570 Approved
0.6062 Remote Similarity NPD3090 Approved
0.6059 Remote Similarity NPD7606 Phase 3
0.6056 Remote Similarity NPD7473 Discontinued
0.6053 Remote Similarity NPD8379 Approved
0.6053 Remote Similarity NPD8033 Approved
0.6053 Remote Similarity NPD8378 Approved
0.6053 Remote Similarity NPD8380 Approved
0.6053 Remote Similarity NPD8335 Approved
0.6053 Remote Similarity NPD8296 Approved
0.6051 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6051 Remote Similarity NPD7680 Approved
0.6051 Remote Similarity NPD6085 Phase 2
0.605 Remote Similarity NPD8462 Phase 1
0.6048 Remote Similarity NPD6190 Approved
0.6042 Remote Similarity NPD5697 Approved
0.6042 Remote Similarity NPD6412 Phase 2
0.6039 Remote Similarity NPD5618 Discontinued
0.6038 Remote Similarity NPD7008 Discontinued
0.6037 Remote Similarity NPD7137 Phase 2
0.6027 Remote Similarity NPD6883 Approved
0.6027 Remote Similarity NPD7102 Approved
0.6027 Remote Similarity NPD7290 Approved
0.6026 Remote Similarity NPD6033 Approved
0.6025 Remote Similarity NPD4140 Approved
0.6022 Remote Similarity NPD3751 Discontinued
0.602 Remote Similarity NPD8320 Phase 1
0.602 Remote Similarity NPD8319 Approved
0.6013 Remote Similarity NPD2932 Approved
0.6 Remote Similarity NPD7115 Discovery
0.6 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5989 Remote Similarity NPD5844 Phase 1
0.5988 Remote Similarity NPD7487 Discontinued
0.5988 Remote Similarity NPD4628 Phase 3
0.5988 Remote Similarity NPD4684 Phase 3
0.5988 Remote Similarity NPD4686 Approved
0.5988 Remote Similarity NPD4685 Phase 3
0.5987 Remote Similarity NPD8377 Approved
0.5987 Remote Similarity NPD4479 Discontinued
0.5987 Remote Similarity NPD8294 Approved
0.5986 Remote Similarity NPD4141 Clinical (unspecified phase)
0.5986 Remote Similarity NPD6617 Approved
0.5986 Remote Similarity NPD6847 Approved
0.5986 Remote Similarity NPD6869 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3353853
ZINC  

Physicochemical Properties

Molecular Weight:  618.36
ALogP:  1.9236
MLogP:  4.87
XLogP:  7.764
# Rotatable Bonds:  11
Polar Surface Area:  91.43
# H-Bond Aceptor:  7
# H-Bond Donor:  0
# Rings:  8
# Heavy Atoms:  45

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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