Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15564
- Core Entity Id
- 20469
- Source Entity Count
- 1
- Preferred Name
- Cuneataside e
- Name En
- Pubchem Id
- 11706085
- Smiles Canonical
- CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C
- Molecular Formula
- C24H40O11
- Molecular Weight
- 504.5730
- Inchikey
- OVWDRYCZWVUZQT-PUQDOQKCSA-N
- Inchi
- InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.8579
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2160
- Polar Surface Area
- 175.0000
- Molecular Volume
- 344.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cuneataside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cuneataside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cuneataside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuneataside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cuneataside e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021917
Npass
NPC113463
Tcmid
4365
Sym Map
SMIT14824
Pub Chem
11706085
Tcmbank
TCMBANKIN043881
Etcm Ingredient
Cuneataside E
Itcmdb Generated
ITX-INGREDIENT-F50E2D192CC1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1
Mol Wt
504.5730000000004
Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C
37 Flag
37
C Count
24
Mol Log P
-0.8578999999999986
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
OVWDRYCZWVUZQT-PUQDOQKCSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04366.mol2
Reference
5337
Num Hdonors
6
Num H Donors
6
Drug Likeness
0.216
Num Hacceptors
11
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C
Num H Acceptors
11
Canonical Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C
Molecular Weight
504.260
Molecular Volume
344
Molecular Weight
504.6 g/mol
Molecule Formula
C24H40O11
Molecular Formula
C24H40O11
Molecular Formula
C24H40O11
Molecular Formula
C24H40O11
Num Rotatable Bonds
9
Num Rotatable Bonds
9
Molecular Polar Surface Area
175
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.216