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
- 23957
- Core Entity Id
- 29812
- Source Entity Count
- 1
- Preferred Name
- Kupitengester 4
- Name En
- Pubchem Id
- 5318879
- Smiles Canonical
- CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4
- Molecular Formula
- C28H36O9
- Molecular Weight
- 516.5870
- Inchikey
- DHRWDAIABCKZRO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H36O9/c1-16-12-13-22(36-25(32)20-10-8-7-9-11-20)27(15-33-17(2)29)24(35-19(4)31)23(34-18(3)30)21-14-28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3
- Isomeric Smiles
- CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 3.6223
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kupitengester 4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kupitengester 4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kupitengester 4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kupitengester 4
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032361
Npass
NPC193904
Tcmid
12335
Pub Chem
5318879
Tcmbank
TCMBANKIN012151
Etcm Ingredient
Kupitengester 4
Itcmdb Generated
ITX-INGREDIENT-956264BAC527
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O9/c1-16-12-13-22(36-25(32)20-10-8-7-9-11-20)27(15-33-17(2)29)24(35-19(4)31)23(34-18(3)30)21-14-28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3
Mol Wt
516.5870000000003
Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4
Mol Log P
3.622300000000003
In Ch Ikey
DHRWDAIABCKZRO-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.413
Num Hacceptors
9
Isomeric Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4
Canonical Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4
Molecular Weight
516.240
Molecular Formula
C28H36O9
Molecular Formula
C28H36O9
Molecular Formula
C28H36O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.413