Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 19Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71222
- Core Entity Id
- 133871
- Source Entity Count
- 1
- Preferred Name
- Cycloviolacin Y1
- Name En
- Pubchem Id
- 49769493
- Smiles Canonical
- CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(C(C)O)C(=O)N4CCCC4C(=O)NCC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)CN
- Molecular Formula
- C144H206N36O48S6
- Molecular Weight
- 3399.3100
- Inchikey
- IELGUXASIUBUIT-KBBSARFISA-N
- Inchi
- InChI=1S/C144H206N36O48S6/c1-12-68(6)114(177-142(225)117(71(9)184)174-109(196)52-149-104(191)50-145)138(221)166-88(43-75-24-17-14-18-25-75)128(211)165-92(49-113(201)202)130(213)169-95(60-229)123(206)153-53-105(192)156-83(37-38-112(199)200)125(208)178-118(72(10)185)141(224)173-100(65-234)135(218)162-87(42-74-22-15-13-16-23-74)127(210)160-84(40-66(2)3)120(203)151-57-110(197)176-116(70(8)183)140(223)172-99(64-233)136(219)163-89(45-77-31-35-80(188)36-32-77)131(214)179-119(73(11)186)143(226)180-39-21-28-101(180)137(220)155-56-108(195)159-97(62-231)133(216)168-94(59-181)132(215)170-96(61-230)124(207)154-55-107(194)158-91(47-102(146)189)129(212)164-90(46-78-51-148-82-27-20-19-26-81(78)82)122(205)150-54-106(193)157-85(41-67(4)5)126(209)171-98(63-232)134(217)161-86(44-76-29-33-79(187)34-30-76)121(204)152-58-111(198)175-115(69(7)182)139(222)167-93(144(227)228)48-103(147)190/h13-20,22-27,29-36,51,66-73,83-101,114-119,148,181-188,229-234H,12,21,28,37-50,52-65,145H2,1-11H3,(H2,146,189)(H2,147,190)(H,149,191)(H,150,205)(H,151,203)(H,152,204)(H,153,206)(H,154,207)(H,155,220)(H,156,192)(H,157,193)(H,158,194)(H,159,195)(H,160,210)(H,161,217)(H,162,218)(H,163,219)(H,164,212)(H,165,211)(H,166,221)(H,167,222)(H,168,216)(H,169,213)(H,170,215)(H,171,209)(H,172,223)(H,173,224)(H,174,196)(H,175,198)(H,176,197)(H,177,225)(H,178,208)(H,179,214)(H,199,200)(H,201,202)(H,227,228)/t68-,69+,70+,71+,72+,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,114-,115-,116-,117-,118-,119-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -11.7000
- Num H Donors
- 52
- Num H Acceptors
- 55
- Num Rotatable Bonds
- 101
- Drug Likeness
- Polar Surface Area
- 1330.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloviolacin Y1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Cycloviolacin Y1
Itcmdb Generated
ITX-INGREDIENT-78BB7554E14A
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
3399.310
Molecular Formula
C144H206N36O48S6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.016