Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71202
- Core Entity Id
- 133851
- Source Entity Count
- 1
- Preferred Name
- Cyclolinopeptide B
- Name En
- Pubchem Id
- 10581956
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)CC)CC(C)C)CCSC
- Molecular Formula
- C56H83N9O9S
- Molecular Weight
- 1057.6000
- Inchikey
- BRDMGDLQYNAXNM-NGFONASMSA-N
- Inchi
- InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.1000
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 270.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclolinopeptide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Cyclolinopeptide B
Itcmdb Generated
ITX-INGREDIENT-D9EF2C3E40DE
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
1057.600
Molecular Formula
C56H83N9O9S
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.145