Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23075
- Core Entity Id
- 28836
- Source Entity Count
- 1
- Preferred Name
- Isovaleroxy-hydroxy dihydrovaltrate
- Name En
- Pubchem Id
- 5318683
- Smiles Canonical
- CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
- Molecular Formula
- C27H40O11
- Molecular Weight
- 540.6060
- Inchikey
- IYGGNHPGPBRZNF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H40O11/c1-14(2)8-20(29)37-19-10-26(32)18(12-34-25(36-17(7)28)23(26)27(19)13-35-27)11-33-24(31)22(16(5)6)38-21(30)9-15(3)4/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3
- Isomeric Smiles
- CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
- Cas Id
- Ob Score
- 25.5059
- Mol Logp
- 2.4247
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovaleroxy-Hydroxy Dihydrovaltrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isovaleroxy-hydroxy dihydrovaltrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovaleroxy-hydroxy dihydrovaltrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovaleroxy-hydroxy dihydrovaltrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isovaleroxy-hydroxy dihydrovaltrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AC1NSX6L
Role
alias
Source
TCMBank
Preferred
No
Name
[1-acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
isovaleroxy-hydroxy dihydrovaltrate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSX6L[1-acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031335
Npass
NPC299131
Tcmid
11752
Tcmsp
MOL003852
Sym Map
SMIT00971
Pub Chem
5318683
Tcmbank
TCMBANKIN029758
Etcm Ingredient
Isovaleroxy-hydroxy dihydrovaltrate
Itcmdb Generated
ITX-INGREDIENT-CDCAFC016041
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H40O11/c1-14(2)8-20(29)37-19-10-26(32)18(12-34-25(36-17(7)28)23(26)27(19)13-35-27)11-33-24(31)22(16(5)6)38-21(30)9-15(3)4/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3
Mol Wt
540.6060000000004
Smiles
CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
Mol Log P
2.4247
Version
v1,v2
In Ch Ikey
IYGGNHPGPBRZNF-UHFFFAOYSA-N
Ob Score
25.5058616725.50586225.506
Suppress
0
Num Hdonors
1
Drug Likeness
0.234
Num Hacceptors
11
Isomeric Smiles
CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
Molecule Weight
540.67
Canonical Smiles
CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
Molecular Weight
540.260
Molecular Weight
540.67
Molecule Formula
C27H40O11
Molecular Formula
C27H40O11
Molecular Formula
C27H40O11
Molecular Formula
C27H40O11
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.731
Quantitative Estimate Of Drug Likeness（Qed）
0.234