Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18248
- Core Entity Id
- 23460
- Source Entity Count
- 1
- Preferred Name
- (+)-epiexcelsin
- Name En
- Pubchem Id
- 489948
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6
- Molecular Formula
- C22H22O8
- Molecular Weight
- 414.4100
- Inchikey
- KDZZYNRHNQOKQW-WZBLMQSHSA-N
- Inchi
- InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6
- Cas Id
- 51020-09-8
- Ob Score
- 4.8726
- Mol Logp
- 3.2364
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Epiexcelsin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Epiexcelsin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Epiexcelsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Epiexcelsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-epiexcelsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-epiexcelsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
51020-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51020-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
51020-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene
Role
alias
Source
HERB_v2
Preferred
No
Name
6-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene
Role
alias
Source
TCMBank
Preferred
No
Name
6-((3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-4-methoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(1S,3aR,4R,6aR)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-113498
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID50121512
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50121512
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20199021
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20199021
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiexcelsin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiexcelsin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
51020-09-86-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene6-((3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-4-methoxy-1,3-benzodioxole6-[(1S,3aR,4R,6aR)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-4-methoxy-1,3-benzodioxole6-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxoleAIDS-113498DTXCID50121512DTXSID20199021Epiexcelsin
Cross References
Trusted external identifiers retained for this final record.
Cas
51020-09-8
Herb
HBIN025336
Tcmsp
MOL001047
Sym Map
SMIT03526
Pub Chem
489948
Tcmbank
TCMBANKIN004689
Etcm Ingredient
(+)-Epiexcelsin
Itcmdb Generated
ITX-INGREDIENT-F35D9DBCD70E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
Mol Wt
414.4100000000002
Cas Id
51020-09-8
Smiles
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6
Mol Log P
3.236400000000001
Version
v1,v2
In Ch Ikey
KDZZYNRHNQOKQW-WZBLMQSHSA-N
Ob Score
4.8726254.8726251224.873
Suppress
0
Num Hdonors
0
Drug Likeness
0.755
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6
Molecule Weight
414.44
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6
Herb Alias Names
51020-09-86-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxoleDTXSID20199021Epiexcelsin6-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene6-((3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-4-methoxy-1,3-benzodioxole6-[(2S,6R)-6-(7-Methoxy(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3,7-dioxabicyclo[3.3.0]oct-2-yl]-4-methoxy-2H-benzo[d]1,3-dioxoleneDTXCID50121512
Molecular Weight
414.130
Molecular Weight
414.41
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.562
Quantitative Estimate Of Drug Likeness（Qed）
0.755