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
- 21920
- Core Entity Id
- 27549
- Source Entity Count
- 1
- Preferred Name
- Hypopurin a
- Name En
- Pubchem Id
- 101366215
- Smiles Canonical
- CC1=CC2C3C(C1CC(=O)C4=COC=C4)(CCCC3(C(=O)O2)C)C
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- PHCHZWZHTDPULA-UZKILMIQSA-N
- Inchi
- InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1
- Isomeric Smiles
- CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1666
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypopurin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypopurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypopurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hypopurin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,8R,9S,12R)-9-(2-(furan-3-yl)-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodec-10-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
817162-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
817162-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485667
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485667
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,8R,9S,12R)-9-(2-(furan-3-yl)-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodec-10-en-3-one(1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one817162-59-7CHEMBL485667
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029873
Tcmid
10908
Pub Chem
10136621511151602
Tcmbank
TCMBANKIN049778
Etcm Ingredient
Hypopurin A
Itcmdb Generated
ITX-INGREDIENT-079E93F811C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1
Mol Wt
328.4080000000001
Smiles
CC1=CC2C3C(C1CC(=O)C4=COC=C4)(CCCC3(C(=O)O2)C)C
Mol Log P
4.166600000000003
In Ch Ikey
PHCHZWZHTDPULA-UZKILMIQSA-N
Mol2 Path
/TCM_database/2007_3d_all/10909.mol2
Reference
4783
Num Hdonors
0
Drug Likeness
0.475
Num Hacceptors
4
Isomeric Smiles
CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C
Canonical Smiles
CC1=CC2C3C(C1CC(=O)C4=COC=C4)(CCCC3(C(=O)O2)C)C
Herb Alias Names
(1R,4S,8R,9S,12R)-9-(2-(furan-3-yl)-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodec-10-en-3-one(1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-oneCHEMBL485667817162-59-7
Molecular Weight
328.170
Molecular Weight
328.4 g/mol
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.446
Quantitative Estimate Of Drug Likeness（Qed）
0.475