Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 17Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71223
- Core Entity Id
- 133872
- Source Entity Count
- 1
- Preferred Name
- Cycloviolacin Y4
- Name En
- Pubchem Id
- 49769488
- Smiles Canonical
- CCC(C)C(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CS)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CS)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)CN
- Molecular Formula
- C127H202N32O41S6
- Molecular Weight
- 3023.3000
- Inchikey
- SQFZWCGSJOLGJR-QWMLJAQXSA-N
- Inchi
- InChI=1S/C127H202N32O41S6/c1-18-62(14)98(119(191)132-45-91(170)135-80(52-202)112(184)143-78(50-163)111(183)145-81(53-203)114(186)144-76(48-161)109(181)142-75(47-160)108(180)138-73(41-87(129)166)107(179)152-96(60(10)11)122(194)149-82(54-204)113(185)137-71(40-67-30-32-68(165)33-31-67)105(177)136-70(38-57(4)5)104(176)140-74(127(199)200)42-88(130)167)155-123(195)94(58(6)7)151-92(171)46-133-120(192)101(65(17)164)157-124(196)99(63(15)19-2)154-116(188)84(56-206)148-118(190)86-29-25-37-159(86)126(198)100(64(16)20-3)156-106(178)72(39-66-26-22-21-23-27-66)139-121(193)95(59(8)9)153-115(187)83(55-205)146-110(182)77(49-162)141-103(175)69(34-35-93(172)173)134-90(169)44-131-102(174)79(51-201)147-117(189)85-28-24-36-158(85)125(197)97(61(12)13)150-89(168)43-128/h21-23,26-27,30-33,57-65,69-86,94-101,160-165,201-206H,18-20,24-25,28-29,34-56,128H2,1-17H3,(H2,129,166)(H2,130,167)(H,131,174)(H,132,191)(H,133,192)(H,134,169)(H,135,170)(H,136,177)(H,137,185)(H,138,180)(H,139,193)(H,140,176)(H,141,175)(H,142,181)(H,143,184)(H,144,186)(H,145,183)(H,146,182)(H,147,189)(H,148,190)(H,149,194)(H,150,168)(H,151,171)(H,152,179)(H,153,187)(H,154,188)(H,155,195)(H,156,178)(H,157,196)(H,172,173)(H,199,200)/t62-,63-,64-,65+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -8.2000
- Num H Donors
- 44
- Num H Acceptors
- 48
- Num Rotatable Bonds
- 91
- Drug Likeness
- Polar Surface Area
- 1140.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloviolacin Y4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Cycloviolacin Y4
Itcmdb Generated
ITX-INGREDIENT-781ACBD8E6A8
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
3023.300
Molecular Formula
C127H202N32O41S6
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.027