ITCMDBv1
IngredientID 36520

Viscotoxin

C177H289N61O62S6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36520
Core Entity Id
43785
Source Entity Count
1
Preferred Name
Viscotoxin
Name En
Pubchem Id
16132340
Smiles Canonical
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C5CCCN5C(=O)C(CS)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCCCN)N
Molecular Formula
C177H289N61O62S6
Molecular Weight
4456.0260
Inchikey
DMOXQGWDIIINKU-ZBXWUJIGSA-N
Inchi
InChI=1S/C177H289N61O62S6/c1-11-82(4)136(231-153(278)101(55-120(183)250)219-149(274)96(31-22-48-193-177(189)190)209-131(261)70-206-165(290)139(86(8)244)235-170(295)141(88(10)246)233-154(279)102(56-121(184)251)220-162(287)117-33-24-50-237(117)172(297)114(80-305)228-161(286)113(79-304)227-156(281)108(74-242)224-143(268)93(181)26-14-17-43-178)166(291)222-99(52-89-35-39-91(247)40-36-89)151(276)218-100(54-119(182)249)146(271)203-68-133(263)213-111(77-302)159(284)215-95(30-21-47-192-176(187)188)145(270)202-62-126(256)196-59-123(253)194-58-122(252)195-60-124(254)197-64-128(258)208-94(29-20-46-191-175(185)186)144(269)201-63-127(257)199-66-130(260)212-110(76-301)158(283)207-85(7)142(267)200-61-125(255)198-65-129(259)210-105(71-239)147(272)204-69-134(264)214-112(78-303)160(285)216-97(27-15-18-44-179)150(275)230-138(84(6)13-3)168(293)232-137(83(5)12-2)167(292)226-106(72-240)148(273)205-67-132(262)211-107(73-241)157(282)234-140(87(9)245)169(294)229-115(81-306)173(298)238-51-25-34-118(238)164(289)225-109(75-243)155(280)223-104(53-90-37-41-92(248)42-38-90)171(296)236-49-23-32-116(236)163(288)221-103(57-135(265)266)152(277)217-98(174(299)300)28-16-19-45-180/h35-42,82-88,93-118,136-141,239-248,301-306H,11-34,43-81,178-181H2,1-10H3,(H2,182,249)(H2,183,250)(H2,184,251)(H,194,253)(H,195,252)(H,196,256)(H,197,254)(H,198,255)(H,199,257)(H,200,267)(H,201,269)(H,202,270)(H,203,271)(H,204,272)(H,205,273)(H,206,290)(H,207,283)(H,208,258)(H,209,261)(H,210,259)(H,211,262)(H,212,260)(H,213,263)(H,214,264)(H,215,284)(H,216,285)(H,217,277)(H,218,276)(H,219,274)(H,220,287)(H,221,288)(H,222,291)(H,223,280)(H,224,268)(H,225,289)(H,226,292)(H,227,281)(H,228,286)(H,229,294)(H,230,275)(H,231,278)(H,232,293)(H,233,279)(H,234,282)(H,235,295)(H,265,266)(H,299,300)(H4,185,186,191)(H4,187,188,192)(H4,189,190,193)/t82-,83-,84-,85-,86+,87+,88+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,136-,137-,138-,139-,140-,141-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
Cas Id
Ob Score
Mol Logp
-35.0437
Num H Donors
76
Num H Acceptors
73
Num Rotatable Bonds
144
Drug Likeness
0.0130
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Viscotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Viscotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
viscotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76822-96-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
76822-96-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9M140C3R39
Role
alias
Source
HERB_v2
Preferred
No
Name
9M140C3R39
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60150131
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60150131
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10227640
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10227640
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9M140C3R39
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9M140C3R39
Role
alias
Source
HERB_v2
Preferred
No
Name
VISCOTOXIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
VISCOTOXIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Viscum Album L toxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viscum Album L toxin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

76822-96-39M140C3R39DTXCID60150131DTXSID10227640UNII-9M140C3R39VISCOTOXIN [MI]Viscum Album L toxin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048017
Tcmid
33134
Pub Chem
16132340
Tcmbank
TCMBANKIN012996

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C177H289N61O62S6/c1-11-82(4)136(231-153(278)101(55-120(183)250)219-149(274)96(31-22-48-193-177(189)190)209-131(261)70-206-165(290)139(86(8)244)235-170(295)141(88(10)246)233-154(279)102(56-121(184)251)220-162(287)117-33-24-50-237(117)172(297)114(80-305)228-161(286)113(79-304)227-156(281)108(74-242)224-143(268)93(181)26-14-17-43-178)166(291)222-99(52-89-35-39-91(247)40-36-89)151(276)218-100(54-119(182)249)146(271)203-68-133(263)213-111(77-302)159(284)215-95(30-21-47-192-176(187)188)145(270)202-62-126(256)196-59-123(253)194-58-122(252)195-60-124(254)197-64-128(258)208-94(29-20-46-191-175(185)186)144(269)201-63-127(257)199-66-130(260)212-110(76-301)158(283)207-85(7)142(267)200-61-125(255)198-65-129(259)210-105(71-239)147(272)204-69-134(264)214-112(78-303)160(285)216-97(27-15-18-44-179)150(275)230-138(84(6)13-3)168(293)232-137(83(5)12-2)167(292)226-106(72-240)148(273)205-67-132(262)211-107(73-241)157(282)234-140(87(9)245)169(294)229-115(81-306)173(298)238-51-25-34-118(238)164(289)225-109(75-243)155(280)223-104(53-90-37-41-92(248)42-38-90)171(296)236-49-23-32-116(236)163(288)221-103(57-135(265)266)152(277)217-98(174(299)300)28-16-19-45-180/h35-42,82-88,93-118,136-141,239-248,301-306H,11-34,43-81,178-181H2,1-10H3,(H2,182,249)(H2,183,250)(H2,184,251)(H,194,253)(H,195,252)(H,196,256)(H,197,254)(H,198,255)(H,199,257)(H,200,267)(H,201,269)(H,202,270)(H,203,271)(H,204,272)(H,205,273)(H,206,290)(H,207,283)(H,208,258)(H,209,261)(H,210,259)(H,211,262)(H,212,260)(H,213,263)(H,214,264)(H,215,284)(H,216,285)(H,217,277)(H,218,276)(H,219,274)(H,220,287)(H,221,288)(H,222,291)(H,223,280)(H,224,268)(H,225,289)(H,226,292)(H,227,281)(H,228,286)(H,229,294)(H,230,275)(H,231,278)(H,232,293)(H,233,279)(H,234,282)(H,235,295)(H,265,266)(H,299,300)(H4,185,186,191)(H4,187,188,192)(H4,189,190,193)/t82-,83-,84-,85-,86+,87+,88+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,136-,137-,138-,139-,140-,141-/m0/s1
Mol Wt
4456.025999999985
Smiles
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C5CCCN5C(=O)C(CS)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCCCN)N
Mol Log P
-35.04369000000031
In Ch Ikey
DMOXQGWDIIINKU-ZBXWUJIGSA-N
Num Hdonors
76
Drug Likeness
0.013
Num Hacceptors
73
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
Canonical Smiles
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C5CCCN5C(=O)C(CS)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCCCN)N
Herb Alias Names
UNII-9M140C3R399M140C3R3976822-96-3DTXSID10227640Viscum Album L toxinVISCOTOXIN [MI]DTXCID60150131
Molecular Weight
4456 g/mol
Molecular Formula
C177H289N61O62S6
Molecular Formula
C177H289N61O62S6
Num Rotatable Bonds
144