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
- 31237
- Core Entity Id
- 37906
- Source Entity Count
- 1
- Preferred Name
- Quassimarin
- Name En
- Pubchem Id
- 429906
- Smiles Canonical
- CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C
- Molecular Formula
- C27H36O11
- Molecular Weight
- 536.5740
- Inchikey
- FXMIXHYJCNZLFE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3
- Isomeric Smiles
- CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2146
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quassimarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quassimarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quassimarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quassimarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
59938-97-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
59938-97-5
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-266493
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC266493
Role
alias
Source
HERB_v2
Preferred
No
Name
Picras-3-ene-2, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picras-3-ene-2, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate59938-97-5NSC-266493NSC266493Picras-3-ene-2, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041470
Tcmid
18284
Tcm Id
143023750
Pub Chem
42990644576302
Tcmbank
TCMBANKIN012465
Etcm Ingredient
Quassimarin
Itcmdb Generated
ITX-INGREDIENT-DA4C15DDAD9C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3
Mol Wt
536.5740000000002
Smiles
CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C
Mol Log P
0.2146000000000012
In Ch Ikey
FXMIXHYJCNZLFE-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.332
Num Hacceptors
11
Isomeric Smiles
CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C
Canonical Smiles
CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C
Herb Alias Names
(12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate59938-97-5NSC266493NSC-266493Picras-3-ene-2, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-Picras-3-ene-2, 15-[(2-acetyloxy)-2-methyl-1-oxobutoxy]-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)-
Molecular Weight
536.230
Molecular Weight
536.6 g/mol
Molecular Formula
C27H36O11
Molecular Formula
C27H36O11
Molecular Formula
C27H36O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.292