Drug ID:   | NPD7028 |
Drug Name:   | Org-34517 |
Molecular Formula:   | C28H30O4 |
Canonical SMILES:   | CC#C[C@]1(O)CCC2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CCC21 |
Standard InCHI:   | InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1 |
Standard InCHIKey:   | DFELGYQKEOCHOA-RBXNTRDFSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
High Similarity | 0.8926 | NPC476336 |
High Similarity | 0.8859 | NPC189054 |
High Similarity | 0.8784 | NPC472564 |
High Similarity | 0.8776 | NPC323601 |
High Similarity | 0.8571 | NPC231719 |
High Similarity | 0.8571 | NPC52968 |
Intermediate Similarity | 0.8442 | NPC472567 |
Intermediate Similarity | 0.8408 | NPC476364 |
Intermediate Similarity | 0.8389 | NPC318575 |
Intermediate Similarity | 0.8345 | NPC477694 |
Intermediate Similarity | 0.8345 | NPC477705 |
Intermediate Similarity | 0.8333 | NPC163002 |
Intermediate Similarity | 0.8313 | NPC472565 |
Intermediate Similarity | 0.8288 | NPC477706 |
Intermediate Similarity | 0.8264 | NPC64948 |
Intermediate Similarity | 0.8199 | NPC475095 |
Intermediate Similarity | 0.8188 | NPC252343 |
Intermediate Similarity | 0.817 | NPC125134 |
Intermediate Similarity | 0.817 | NPC86455 |
Intermediate Similarity | 0.817 | NPC137920 |
Intermediate Similarity | 0.8158 | NPC28398 |
Intermediate Similarity | 0.8153 | NPC12854 |
Intermediate Similarity | 0.8148 | NPC476337 |
Intermediate Similarity | 0.8146 | NPC178290 |
Intermediate Similarity | 0.8129 | NPC472560 |
Intermediate Similarity | 0.8095 | NPC475197 |
Intermediate Similarity | 0.8095 | NPC473467 |
Intermediate Similarity | 0.8012 | NPC476363 |
Intermediate Similarity | 0.8 | NPC224884 |
Intermediate Similarity | 0.8 | NPC46880 |
Intermediate Similarity | 0.8 | NPC209085 |
Intermediate Similarity | 0.8 | NPC205392 |
Intermediate Similarity | 0.8 | NPC105942 |
Intermediate Similarity | 0.7975 | NPC68619 |
Intermediate Similarity | 0.7962 | NPC476338 |
Intermediate Similarity | 0.7962 | NPC476359 |
Intermediate Similarity | 0.7949 | NPC271607 |
Intermediate Similarity | 0.7949 | NPC280717 |
Intermediate Similarity | 0.7933 | NPC205915 |
Intermediate Similarity | 0.7922 | NPC218092 |
Intermediate Similarity | 0.7922 | NPC282291 |
Intermediate Similarity | 0.7922 | NPC162851 |
Intermediate Similarity | 0.7922 | NPC166137 |
Intermediate Similarity | 0.7922 | NPC246474 |
Intermediate Similarity | 0.7917 | NPC256167 |
Intermediate Similarity | 0.7911 | NPC40654 |
Intermediate Similarity | 0.7911 | NPC262804 |
Intermediate Similarity | 0.7904 | NPC476277 |
Intermediate Similarity | 0.7891 | NPC177167 |
Intermediate Similarity | 0.7885 | NPC15743 |
Intermediate Similarity | 0.7877 | NPC17348 |
Intermediate Similarity | 0.7875 | NPC473680 |
Intermediate Similarity | 0.7875 | NPC178048 |
Intermediate Similarity | 0.7875 | NPC475454 |
Intermediate Similarity | 0.7875 | NPC473579 |
Intermediate Similarity | 0.7875 | NPC475311 |
Intermediate Similarity | 0.7871 | NPC472410 |
Intermediate Similarity | 0.7871 | NPC104956 |
Intermediate Similarity | 0.7867 | NPC227002 |
Intermediate Similarity | 0.7857 | NPC470855 |
Intermediate Similarity | 0.7848 | NPC25496 |
Intermediate Similarity | 0.7843 | NPC166184 |
Intermediate Similarity | 0.7836 | NPC475244 |
Intermediate Similarity | 0.7834 | NPC327052 |
Intermediate Similarity | 0.7834 | NPC19862 |
Intermediate Similarity | 0.7834 | NPC235195 |
Intermediate Similarity | 0.7831 | NPC476244 |
Intermediate Similarity | 0.7829 | NPC299855 |
Intermediate Similarity | 0.7829 | NPC96194 |
Intermediate Similarity | 0.7815 | NPC327410 |
Intermediate Similarity | 0.7806 | NPC51681 |
Intermediate Similarity | 0.7806 | NPC29599 |
Intermediate Similarity | 0.7806 | NPC82336 |
Intermediate Similarity | 0.7806 | NPC78987 |
Intermediate Similarity | 0.7791 | NPC188962 |
Intermediate Similarity | 0.7791 | NPC202249 |
Intermediate Similarity | 0.7791 | NPC42871 |
Intermediate Similarity | 0.7784 | NPC100420 |
Intermediate Similarity | 0.7784 | NPC189704 |
Intermediate Similarity | 0.7778 | NPC230968 |
Intermediate Similarity | 0.7778 | NPC102260 |
Intermediate Similarity | 0.7771 | NPC327623 |
Intermediate Similarity | 0.7764 | NPC118033 |
Intermediate Similarity | 0.7763 | NPC110958 |
Intermediate Similarity | 0.7763 | NPC19890 |
Intermediate Similarity | 0.7756 | NPC52664 |
Intermediate Similarity | 0.7751 | NPC286809 |
Intermediate Similarity | 0.775 | NPC292206 |
Intermediate Similarity | 0.775 | NPC474556 |
Intermediate Similarity | 0.775 | NPC127827 |
Intermediate Similarity | 0.7748 | NPC239302 |
Intermediate Similarity | 0.774 | NPC475121 |
Intermediate Similarity | 0.774 | NPC476067 |
Intermediate Similarity | 0.774 | NPC249788 |
Intermediate Similarity | 0.773 | NPC305710 |
Intermediate Similarity | 0.7727 | NPC471152 |
Intermediate Similarity | 0.7724 | NPC301641 |
Intermediate Similarity | 0.7724 | NPC80241 |
Intermediate Similarity | 0.7716 | NPC475579 |
Intermediate Similarity | 0.7716 | NPC476335 |
Intermediate Similarity | 0.7716 | NPC473773 |
Intermediate Similarity | 0.7712 | NPC89504 |
Intermediate Similarity | 0.7712 | NPC88065 |
Intermediate Similarity | 0.7712 | NPC95485 |
Intermediate Similarity | 0.7708 | NPC344161 |
Intermediate Similarity | 0.7707 | NPC192597 |
Intermediate Similarity | 0.7707 | NPC176030 |
Intermediate Similarity | 0.7707 | NPC169214 |
Intermediate Similarity | 0.7707 | NPC229218 |
Intermediate Similarity | 0.7707 | NPC141817 |
Intermediate Similarity | 0.7703 | NPC213711 |
Intermediate Similarity | 0.7703 | NPC84076 |
Intermediate Similarity | 0.7703 | NPC303680 |
Intermediate Similarity | 0.7703 | NPC40352 |
Intermediate Similarity | 0.7703 | NPC90128 |
Intermediate Similarity | 0.7703 | NPC274356 |
Intermediate Similarity | 0.7702 | NPC37220 |
Intermediate Similarity | 0.7702 | NPC475170 |
Intermediate Similarity | 0.7702 | NPC475722 |
Intermediate Similarity | 0.7702 | NPC237441 |
Intermediate Similarity | 0.7688 | NPC96930 |
Intermediate Similarity | 0.7688 | NPC32017 |
Intermediate Similarity | 0.7677 | NPC76032 |
Intermediate Similarity | 0.7677 | NPC132723 |
Intermediate Similarity | 0.7673 | NPC476362 |
Intermediate Similarity | 0.7667 | NPC304622 |
Intermediate Similarity | 0.7662 | NPC90431 |
Intermediate Similarity | 0.7654 | NPC475718 |
Intermediate Similarity | 0.7651 | NPC179914 |
Intermediate Similarity | 0.7651 | NPC123228 |
Intermediate Similarity | 0.7651 | NPC123722 |
Intermediate Similarity | 0.7651 | NPC5018 |
Intermediate Similarity | 0.7651 | NPC223807 |
Intermediate Similarity | 0.7651 | NPC276466 |
Intermediate Similarity | 0.7651 | NPC151167 |
Intermediate Similarity | 0.7647 | NPC5310 |
Intermediate Similarity | 0.7647 | NPC176814 |
Intermediate Similarity | 0.7647 | NPC68779 |
Intermediate Similarity | 0.7647 | NPC4982 |
Intermediate Similarity | 0.7647 | NPC37065 |
Intermediate Similarity | 0.7647 | NPC300776 |
Intermediate Similarity | 0.764 | NPC253591 |
Intermediate Similarity | 0.764 | NPC298647 |
Intermediate Similarity | 0.764 | NPC273358 |
Intermediate Similarity | 0.7635 | NPC53305 |
Intermediate Similarity | 0.7635 | NPC257589 |
Intermediate Similarity | 0.7632 | NPC321502 |
Intermediate Similarity | 0.7628 | NPC275150 |
Intermediate Similarity | 0.7628 | NPC278076 |
Intermediate Similarity | 0.7625 | NPC304687 |
Intermediate Similarity | 0.7625 | NPC101755 |
Intermediate Similarity | 0.7625 | NPC65574 |
Intermediate Similarity | 0.7625 | NPC80230 |
Intermediate Similarity | 0.7625 | NPC104024 |
Intermediate Similarity | 0.7622 | NPC103197 |
Intermediate Similarity | 0.7622 | NPC30009 |
Intermediate Similarity | 0.7616 | NPC172673 |
Intermediate Similarity | 0.7611 | NPC475299 |
Intermediate Similarity | 0.761 | NPC229787 |
Intermediate Similarity | 0.7602 | NPC21956 |
Intermediate Similarity | 0.7598 | NPC230670 |
Intermediate Similarity | 0.7598 | NPC71385 |
Intermediate Similarity | 0.7593 | NPC470618 |
Intermediate Similarity | 0.7593 | NPC470619 |
Intermediate Similarity | 0.7593 | NPC177830 |
Intermediate Similarity | 0.7593 | NPC145527 |
Intermediate Similarity | 0.7593 | NPC208785 |
Intermediate Similarity | 0.759 | NPC268602 |
Intermediate Similarity | 0.7586 | NPC469397 |
Intermediate Similarity | 0.7584 | NPC127937 |
Intermediate Similarity | 0.7584 | NPC179777 |
Intermediate Similarity | 0.7584 | NPC92207 |
Intermediate Similarity | 0.7578 | NPC181464 |
Intermediate Similarity | 0.7578 | NPC304821 |
Intermediate Similarity | 0.7572 | NPC195972 |
Intermediate Similarity | 0.7568 | NPC75432 |
Intermediate Similarity | 0.7562 | NPC225351 |
Intermediate Similarity | 0.7562 | NPC3982 |
Intermediate Similarity | 0.7562 | NPC66894 |
Intermediate Similarity | 0.7562 | NPC8102 |
Intermediate Similarity | 0.7561 | NPC245948 |
Intermediate Similarity | 0.7556 | NPC112708 |
Intermediate Similarity | 0.7551 | NPC30462 |
Intermediate Similarity | 0.755 | NPC476748 |
Intermediate Similarity | 0.7548 | NPC194847 |
Intermediate Similarity | 0.7548 | NPC476699 |
Intermediate Similarity | 0.7548 | NPC21797 |
Intermediate Similarity | 0.7547 | NPC473575 |
Intermediate Similarity | 0.7544 | NPC471859 |
Intermediate Similarity | 0.7544 | NPC471860 |
Intermediate Similarity | 0.7533 | NPC100129 |
Intermediate Similarity | 0.7533 | NPC286683 |
Intermediate Similarity | 0.7532 | NPC210354 |
Intermediate Similarity | 0.7532 | NPC176586 |
Intermediate Similarity | 0.7531 | NPC145569 |
Intermediate Similarity | 0.7531 | NPC216223 |
Intermediate Similarity | 0.7531 | NPC262455 |
Intermediate Similarity | 0.7531 | NPC24193 |
Intermediate Similarity | 0.7531 | NPC177476 |
Intermediate Similarity | 0.753 | NPC237946 |
Molecular Weight   | 430.21 |
ALogP   | 1.4831 |
MLogP   | 4.1 |
XLogP   | 4.141 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 55.76 |
RO5 Violation   | 0 |