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
- 9392
- Core Entity Id
- 13606
- Source Entity Count
- 1
- Preferred Name
- Acernikol
- Name En
- Pubchem Id
- 11146323
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO
- Molecular Formula
- C31H38O11
- Molecular Weight
- 586.6340
- Inchikey
- DGPBJIHDSVVJQC-BCBQXAKASA-N
- Inchi
- InChI=1S/C31H38O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h7-8,10-14,21,27-29,32-36H,5-6,9,15-16H2,1-4H3/t21-,27?,28?,29-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 3.0344
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acernikol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acernikol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acernikol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acernikol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014375
Npass
NPC20716
Tcmid
96
Pub Chem
11146323
Tcmbank
TCMBANKIN048877
Etcm Ingredient
Acernikol
Itcmdb Generated
ITX-INGREDIENT-879987DA6331
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h7-8,10-14,21,27-29,32-36H,5-6,9,15-16H2,1-4H3/t21-,27?,28?,29-/m0/s1
Mol Wt
586.634
Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO
Mol Log P
3.034400000000002
In Ch Ikey
DGPBJIHDSVVJQC-BCBQXAKASA-N
Mol2 Path
/TCM_database/2007_3d_all/00096.mol2
Reference
4304
Num Hdonors
5
Drug Likeness
0.189
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=CC2=C1O[C@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO
Molecular Weight
586.240
Molecular Weight
586.6 g/mol
Molecular Formula
C31H38O11
Molecular Formula
C31H38O11
Molecular Formula
C31H38O11
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.381
Quantitative Estimate Of Drug Likeness（Qed）
0.189