IngredientID 31709
(rel)-1beta,2alpha-di-(2,4-dihydroxy-6-methoxyben-zoyl)-3beta,4alpha-di-(4-methoxyphenyl)-cyclobu-tane
C34H32O10
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31709
- Core Entity Id
- 38434
- Source Entity Count
- 1
- Preferred Name
- (rel)-1beta,2alpha-di-(2,4-dihydroxy-6-methoxyben-zoyl)-3beta,4alpha-di-(4-methoxyphenyl)-cyclobu-tane
- Name En
- Pubchem Id
- 22297861
- Smiles Canonical
- COC1=CC=C(C=C1)C2C(C(C2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC
- Molecular Formula
- C34H32O10
- Molecular Weight
- 600.6200
- Inchikey
- LGEMPWRJRVIUDN-DSOCELCXSA-N
- Inchi
- InChI=1S/C34H32O10/c1-41-21-9-5-17(6-10-21)27-28(18-7-11-22(42-2)12-8-18)32(34(40)30-24(38)14-20(36)16-26(30)44-4)31(27)33(39)29-23(37)13-19(35)15-25(29)43-3/h5-16,27-28,31-32,35-38H,1-4H3/t27-,28-,31+,32+/m0/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.4226
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(rel)-1-beta,2-alpha-Di-(2,4-dihydroxy-6-methoxybenzoyl)-3-beta,4-alpha-di-(4-me-thoxyphenyl)-cyclobutane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(rel)-1beta,2alpha-di-(2,4-dihydroxy-6-methoxyben-zoyl)-3beta,4alpha-di-(4-methoxyphenyl)-cyclobu-tane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(rel)-1beta,2alpha-di-(2,4-dihydroxy-6-methoxyben-zoyl)-3beta,4alpha-di-(4-methoxyphenyl)-cyclobu-tane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(rel)-1-beta,2-alpha-Di-(2,4-dihydroxy-6-methoxybenzoyl)-3-beta,4-alpha-di-(4-me-thoxyphenyl)-cyclobutane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042048
Tcmid
5478
Pub Chem
22297861
Etcm Ingredient
(rel)-1-beta,2-alpha-Di-(2,4-dihydroxy-6-methoxybenzoyl)-3-beta,4-alpha-di-(4-me-thoxyphenyl)-cyclobutane
Itcmdb Generated
ITX-INGREDIENT-A31DBA686C42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H32O10/c1-41-21-9-5-17(6-10-21)27-28(18-7-11-22(42-2)12-8-18)32(34(40)30-24(38)14-20(36)16-26(30)44-4)31(27)33(39)29-23(37)13-19(35)15-25(29)43-3/h5-16,27-28,31-32,35-38H,1-4H3/t27-,28-,31+,32+/m0/s1
Mol Wt
600.6200000000003
Mol Log P
5.422600000000009
In Ch Ikey
LGEMPWRJRVIUDN-DSOCELCXSA-N
Num Hdonors
4
Drug Likeness
0.174
Num Hacceptors
10
Isomeric Smiles
COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC
Canonical Smiles
COC1=CC=C(C=C1)C2C(C(C2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC
Molecular Weight
600.200
Molecular Formula
C34H32O10
Molecular Formula
C34H32O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.174