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
- 71224
- Core Entity Id
- 133873
- Source Entity Count
- 1
- Preferred Name
- Cycloviolacin Y5
- Name En
- Pubchem Id
- 49769489
- Smiles Canonical
- CCC(C)C(C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)N4CCCC4C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CN
- Molecular Formula
- C132H209N33O42S6
- Molecular Weight
- 3120.3600
- Inchikey
- RAQOZXKCAVHDCK-BTBSYRIQSA-N
- Inchi
- InChI=1S/C132H209N33O42S6/c1-19-63(13)101(156-93(173)46-134)130(204)164-39-25-30-90(164)122(196)153-85(53-209)116(190)138-65(15)105(179)141-75(36-37-95(175)176)107(181)148-82(50-167)114(188)152-88(56-212)120(194)159-98(60(7)8)125(199)146-78(43-70-47-136-73-28-22-21-27-72(70)73)112(186)161-102(64(14)20-2)131(205)165-40-26-31-91(165)123(197)154-89(57-213)121(195)162-104(68(18)170)129(203)160-100(62(11)12)127(201)163-103(67(17)169)128(202)139-66(16)106(180)143-76(41-58(3)4)111(185)157-97(59(5)6)124(198)137-48-94(174)140-84(52-208)117(191)149-83(51-168)115(189)151-86(54-210)119(193)150-81(49-166)113(187)145-79(45-96(177)178)110(184)142-74(29-23-24-38-133)108(182)158-99(61(9)10)126(200)155-87(55-211)118(192)144-77(42-69-32-34-71(171)35-33-69)109(183)147-80(132(206)207)44-92(135)172/h21-22,27-28,32-35,47,58-68,74-91,97-104,136,166-171,208-213H,19-20,23-26,29-31,36-46,48-57,133-134H2,1-18H3,(H2,135,172)(H,137,198)(H,138,190)(H,139,202)(H,140,174)(H,141,179)(H,142,184)(H,143,180)(H,144,192)(H,145,187)(H,146,199)(H,147,183)(H,148,181)(H,149,191)(H,150,193)(H,151,189)(H,152,188)(H,153,196)(H,154,197)(H,155,200)(H,156,173)(H,157,185)(H,158,182)(H,159,194)(H,160,203)(H,161,186)(H,162,195)(H,163,201)(H,175,176)(H,177,178)(H,206,207)/t63-,64-,65-,66-,67+,68+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -10.0000
- Num H Donors
- 46
- Num H Acceptors
- 50
- Num Rotatable Bonds
- 93
- Drug Likeness
- Polar Surface Area
- 1180.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloviolacin Y5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Cycloviolacin Y5
Itcmdb Generated
ITX-INGREDIENT-35AB3637BDA1
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
3120.360
Molecular Formula
C132H209N33O42S6
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.018