Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70251
- Core Entity Id
- 132900
- Source Entity Count
- 1
- Preferred Name
- Avenacin B-2
- Name En
- Pubchem Id
- 441908
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C
- Molecular Formula
- C54H80O20
- Molecular Weight
- 1048.5200
- Inchikey
- RTMPAEPNXWUCGZ-ITFDNFFVSA-N
- Inchi
- InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 314.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Avenacin B-2
Itcmdb Generated
ITX-INGREDIENT-1521A0A48ABA
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
1048.520
Molecular Formula
C54H80O20
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.062