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
- 15327
- Core Entity Id
- 20203
- Source Entity Count
- 1
- Preferred Name
- Cowagarcinone e
- Name En
- Pubchem Id
- 11421303
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)COC(=O)C)O)O)OC)C)C
- Molecular Formula
- C31H36O8
- Molecular Weight
- 536.6210
- Inchikey
- UOQPQEKMOLGUPY-PAUOAVIZSA-N
- Inchi
- InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11-
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\COC(=O)C)O)O)OC)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3587
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cowagarcinone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cowagarcinone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cowagarcinone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cowagarcinone e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021628
Npass
NPC204692
Tcmid
4199
Pub Chem
11421303
Tcmbank
TCMBANKIN040319
Etcm Ingredient
Cowagarcinone E
Itcmdb Generated
ITX-INGREDIENT-F6F1BD16B92F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11-
Mol Wt
536.6210000000003
Smiles
CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)COC(=O)C)O)O)OC)C)C
Mol Log P
6.35870000000001
In Ch Ikey
UOQPQEKMOLGUPY-PAUOAVIZSA-N
Mol2 Path
/TCM_database/2007_3d_all/04199.mol2
Reference
5281
Num Hdonors
3
Drug Likeness
0.155
Num Hacceptors
8
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\COC(=O)C)O)O)OC)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)COC(=O)C)O)O)OC)C)C
Molecular Weight
536.240
Molecular Weight
536.6 g/mol
Molecular Formula
C31H36O8
Molecular Formula
C31H36O8
Molecular Formula
C31H36O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.746
Quantitative Estimate Of Drug Likeness（Qed）
0.152