Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11880
- Core Entity Id
- 16371
- Source Entity Count
- 1
- Preferred Name
- Awadcharidine
- Name En
- Pubchem Id
- 101600047
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
- Molecular Formula
- C36H51N3O10
- Molecular Weight
- 685.8150
- Inchikey
- ZBALYAJAWGGUCX-JEUORDJTSA-N
- Inchi
- InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- 1.3397
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Awadcharidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Awadcharidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Awadcharidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
awadcharidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017411
Tcmid
2042
Pub Chem
101600047
Tcmbank
TCMBANKIN015248
Etcm Ingredient
Awadcharidine
Itcmdb Generated
ITX-INGREDIENT-A8282F794A0B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1
Mol Wt
685.815
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
Mol Log P
1.339700000000003
In Ch Ikey
ZBALYAJAWGGUCX-JEUORDJTSA-N
Num Hdonors
4
Drug Likeness
0.233
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
Molecular Weight
685.360
Molecular Formula
C36H51N3O10
Molecular Formula
C36H51N3O10
Molecular Formula
C36H51N3O10
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.233