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
- 18038
- Core Entity Id
- 23225
- Source Entity Count
- 1
- Preferred Name
- Enanderianin k
- Name En
- Pubchem Id
- 10454005
- Smiles Canonical
- CC(=O)OC1CC2(CC3(C1C45COC3(CC4C(CCC5O)(C)C)O)C(=O)C2=C)O
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- KGGUXXFMDZSCBM-FORKBWMYSA-N
- Inchi
- InChI=1S/C22H30O7/c1-11-17(25)21-9-19(11,26)7-13(29-12(2)23)16(21)20-10-28-22(21,27)8-14(20)18(3,4)6-5-15(20)24/h13-16,24,26-27H,1,5-10H2,2-4H3/t13-,14+,15+,16-,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]45CO[C@@]3(C[C@@H]4C(CC[C@H]5O)(C)C)O)C(=O)C2=C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0905
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enanderianin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanderianin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanderianin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
enanderianin k
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025063
Tcmid
6788
Pub Chem
10454005
Tcmbank
TCMBANKIN047185
Etcm Ingredient
Enanderianin K
Itcmdb Generated
ITX-INGREDIENT-588BF65543D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-11-17(25)21-9-19(11,26)7-13(29-12(2)23)16(21)20-10-28-22(21,27)8-14(20)18(3,4)6-5-15(20)24/h13-16,24,26-27H,1,5-10H2,2-4H3/t13-,14+,15+,16-,19-,20-,21-,22+/m0/s1
Mol Wt
406.4750000000002
Smiles
CC(=O)OC1CC2(CC3(C1C45COC3(CC4C(CCC5O)(C)C)O)C(=O)C2=C)O
Mol Log P
1.0905
In Ch Ikey
KGGUXXFMDZSCBM-FORKBWMYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06789.mol2
Reference
5475
Num Hdonors
3
Drug Likeness
0.441
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]45CO[C@@]3(C[C@@H]4C(CC[C@H]5O)(C)C)O)C(=O)C2=C)O
Canonical Smiles
CC(=O)OC1CC2(CC3(C1C45COC3(CC4C(CCC5O)(C)C)O)C(=O)C2=C)O
Molecular Weight
406.200
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.441