Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8991
- Core Entity Id
- 13160
- Source Entity Count
- 1
- Preferred Name
- (8r,8'r,9's)-5-methoxyclusin
- Name En
- Pubchem Id
- 11259008
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O
- Molecular Formula
- C23H28O8
- Molecular Weight
- 432.4690
- Inchikey
- ADGULOHTKSMBCP-PXAQALGRSA-N
- Inchi
- InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)C[C@H]3CO[C@@H]([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8159
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8R,8'R,9'S)-5-Methoxyclusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(8R,8'R,9'S)-5-Methoxyclusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8R,8'R,9'S)-5-Methoxyclusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8r,8'r,9's)-5-methoxyclusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8r,8'r,9's)-5-methoxyclusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8r,8'r,9's)-5-methoxyclusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3R,4R)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,8''R,9''S)-5-methoxyclusin
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,8''R,9''S)-5-methoxyclusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259849
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259849
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL482233
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482233
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4R)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol(2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol(8R,8''R,9''S)-5-methoxyclusinBDBM50259849CHEMBL482233
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013894
Npass
NPC283949
Tcmid
13891
Sym Map
SMIT19897
Pub Chem
11259008
Tcmbank
TCMBANKIN044856
Etcm Ingredient
(8R,8'R,9'S)-5-Methoxyclusin
Itcmdb Generated
ITX-INGREDIENT-AD64016B8DAFITX-INGREDIENT-F65A7757EBA0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1
Mol Wt
432.4690000000002
Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O
Mol Log P
2.815900000000001
Version
v2
In Ch Ikey
ADGULOHTKSMBCP-PXAQALGRSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/13898.mol2
Reference
4797
Num Hdonors
1
Drug Likeness
0.682
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)C[C@H]3CO[C@@H]([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O
Canonical Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O
Herb Alias Names
CHEMBL482233(2S,3R,4R)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol(2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-olBDBM50259849(8R,8''R,9''S)-5-methoxyclusin
Molecular Weight
432.180
Molecular Weight
432.5 g/mol
Molecular Formula
C23H28O8
Molecular Formula
C23H28O8
Molecular Formula
C23H28O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.157
Quantitative Estimate Of Drug Likeness（Qed）
0.682