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
- 39508
- Core Entity Id
- 74275
- Source Entity Count
- 1
- Preferred Name
- 1-homoisoacevaltrate
- Name En
- Pubchem Id
- 11103050
- Smiles Canonical
- CCC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C
- Molecular Formula
- C25H34O10
- Molecular Weight
- 494.5370
- Inchikey
- XACDKHBZZCTLAX-IPYWJXQPSA-N
- Inchi
- InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14?,19-,21+,22?,24-,25+/m0/s1
- Isomeric Smiles
- CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5938
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Homoisoacevaltrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Homoisoacevaltrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Homoisoacevaltrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-homoisoacevaltrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-homoisoacevaltrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-homoisoacevaltrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002599
Tcmid
9610
Sym Map
SMIT20218
Pub Chem
11103050
Tcmbank
TCMBANKIN048712
Etcm Ingredient
1-Homoisoacevaltrate
Itcmdb Generated
ITX-INGREDIENT-102980E4F05AITX-INGREDIENT-D06CE9FB4FAE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14?,19-,21+,22?,24-,25+/m0/s1
Mol Wt
494.5370000000003
Smiles
CCC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C
Mol Log P
2.593800000000001
Version
v2
In Ch Ikey
XACDKHBZZCTLAX-IPYWJXQPSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09611.mol2
Reference
4672
Num Hdonors
0
Drug Likeness
0.254
Num Hacceptors
10
Isomeric Smiles
CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C
Canonical Smiles
CCC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C
Molecular Weight
494.220
Molecular Weight
494.5 g/mol
Molecular Formula
C25H34O10
Molecular Formula
C25H34O10
Molecular Formula
C25H34O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.254