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
- 18039
- Core Entity Id
- 23226
- Source Entity Count
- 1
- Preferred Name
- Enanderianin l
- Name En
- Pubchem Id
- 10045915
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2)(C45C3CCC(C4)(C(=C)C5=O)O)O)(C)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- QCFQQTKJDXFNGH-KXNBQOQESA-N
- Inchi
- InChI=1S/C22H30O6/c1-12-17(24)21-10-19(12,25)8-5-14(21)20-11-27-22(21,26)9-15(20)18(3,4)7-6-16(20)28-13(2)23/h14-16,25-26H,1,5-11H2,2-4H3/t14-,15+,16+,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CCC([C@@H]2[C@@]13CO[C@](C2)([C@]45[C@H]3CC[C@](C4)(C(=C)C5=O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1197
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enanderianin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanderianin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanderianin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
enanderianin l
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025064
Tcmid
6789
Pub Chem
10045915
Tcmbank
TCMBANKIN043367
Etcm Ingredient
Enanderianin L
Itcmdb Generated
ITX-INGREDIENT-13E7B0AE1714
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-12-17(24)21-10-19(12,25)8-5-14(21)20-11-27-22(21,26)9-15(20)18(3,4)7-6-16(20)28-13(2)23/h14-16,25-26H,1,5-11H2,2-4H3/t14-,15+,16+,19-,20-,21-,22+/m0/s1
Mol Wt
390.4760000000002
Smiles
CC(=O)OC1CCC(C2C13COC(C2)(C45C3CCC(C4)(C(=C)C5=O)O)O)(C)C
Mol Log P
2.1197
In Ch Ikey
QCFQQTKJDXFNGH-KXNBQOQESA-N
Mol2 Path
/TCM_database/2007_3d_all/06790.mol2
Reference
5475
Num Hdonors
2
Drug Likeness
0.526
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]13CO[C@](C2)([C@]45[C@H]3CC[C@](C4)(C(=C)C5=O)O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2)(C45C3CCC(C4)(C(=C)C5=O)O)O)(C)C
Molecular Weight
390.200
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.526