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
- 8456
- Core Entity Id
- 12568
- Source Entity Count
- 1
- Preferred Name
- 7-isovaleroylcycloseverinolide
- Name En
- Pubchem Id
- 133562252
- Smiles Canonical
- CC(C)CC(=O)OC1C(C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)O
- Molecular Formula
- C31H38O9
- Molecular Weight
- 554.6360
- Inchikey
- UXWZSYLQGDNSBZ-MYMANPLPSA-N
- Inchi
- InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18-,21-,22-,23+,24+,27-,28-,29-,30-,31+/m0/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@@H]1[C@@H]([C@]23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6906
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Isovaleroylcycloseverinolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-isovaleroylcycloseverinolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-isovaleroylcycloseverinolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-isovaleroylcycloseverinolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(Furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(Furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(Furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013303
Tcmid
11756
Pub Chem
13356225221592268
Tcmbank
TCMBANKIN040170
Etcm Ingredient
7-Isovaleroylcycloseverinolide
Itcmdb Generated
ITX-INGREDIENT-BBD4E4BA8F69
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18-,21-,22-,23+,24+,27-,28-,29-,30-,31+/m0/s1
Mol Wt
554.6360000000004
Smiles
CC(C)CC(=O)OC1C(C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)O
Mol Log P
3.690600000000003
In Ch Ikey
UXWZSYLQGDNSBZ-MYMANPLPSA-N
Mol2 Path
/TCM_database/2007_3d_all/11759.mol2
Reference
3075
Num Hdonors
1
Drug Likeness
0.438
Num Hacceptors
9
Isomeric Smiles
CC(C)CC(=O)O[C@@H]1[C@@H]([C@]23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)O
Canonical Smiles
CC(C)CC(=O)OC1C(C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)O
Herb Alias Names
[(1S,2R,5S,6S,9S,11R,12S,13S,14R,15R)-6-(Furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
Molecular Weight
554.250
Molecular Weight
554.6 g/mol
Molecular Formula
C31H38O9
Molecular Formula
C31H38O9
Molecular Formula
C31H38O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.438