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
- 70233
- Core Entity Id
- 132882
- Source Entity Count
- 1
- Preferred Name
- Atriopeptin (1-28)
- Name En
- Pubchem Id
- 16132362
- Smiles Canonical
- CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N
- Molecular Formula
- C128H207N45O39S2
- Molecular Weight
- 3062.5000
- Inchikey
- BABRMHJHAGFVGO-BRTFOEFASA-N
- Inchi
- InChI=1S/C128H207N45O39S2/c1-10-64(7)99(121(209)151-52-94(183)152-66(9)101(189)156-77(36-37-91(130)180)109(197)167-85(56-175)105(193)150-53-96(185)154-78(43-62(3)4)103(191)149-54-97(186)155-89(60-213)119(207)164-82(48-92(131)181)114(202)169-86(57-176)116(204)163-81(46-68-25-16-13-17-26-68)113(201)159-74(29-20-40-144-126(136)137)107(195)166-84(123(211)212)47-69-32-34-70(179)35-33-69)172-111(199)76(31-22-42-146-128(140)141)160-115(203)83(49-98(187)188)165-122(210)100(65(8)11-2)173-110(198)72(27-18-38-142-124(132)133)153-95(184)51-147-93(182)50-148-104(192)80(45-67-23-14-12-15-24-67)162-120(208)90(61-214)171-118(206)88(59-178)170-117(205)87(58-177)168-108(196)75(30-21-41-145-127(138)139)157-106(194)73(28-19-39-143-125(134)135)158-112(200)79(44-63(5)6)161-102(190)71(129)55-174/h12-17,23-26,32-35,62-66,71-90,99-100,174-179,213-214H,10-11,18-22,27-31,36-61,129H2,1-9H3,(H2,130,180)(H2,131,181)(H,147,182)(H,148,192)(H,149,191)(H,150,193)(H,151,209)(H,152,183)(H,153,184)(H,154,185)(H,155,186)(H,156,189)(H,157,194)(H,158,200)(H,159,201)(H,160,203)(H,161,190)(H,162,208)(H,163,204)(H,164,207)(H,165,210)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,173,198)(H,187,188)(H,211,212)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -15.2000
- Num H Donors
- 55
- Num H Acceptors
- 47
- Num Rotatable Bonds
- 108
- Drug Likeness
- Polar Surface Area
- 1410.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atriopeptin (1-28)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Atriopeptin (1-28)
Itcmdb Generated
ITX-INGREDIENT-AF72EBE3DBCD
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
3062.500
Molecular Formula
C128H207N45O39S2
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.011