ITCMDBv1
IngredientID 6887

(+)-5'-demethoxyepiexcelsin

C21H20O7

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6887
Core Entity Id
10834
Source Entity Count
1
Preferred Name
(+)-5'-demethoxyepiexcelsin
Name En
Pubchem Id
489947
Smiles Canonical
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6
Molecular Formula
C21H20O7
Molecular Weight
384.3840
Inchikey
FHVJDYZMZCJFRZ-WZBLMQSHSA-N
Inchi
InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/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)OCO6
Cas Id
Ob Score
Mol Logp
3.2278
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.8050
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+)-5'-Demethoxyepiexcelsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-5'-Demethoxyepiexcelsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-5'-demethoxyepiexcelsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-5'-demethoxyepiexcelsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
跌打老
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIE DA LAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whorlleaf Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-benzodioxole, 6-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-benzodioxole, 6-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(4-Benzo[1,3]dioxol-5-yl-tetrahydro-furo[3,4-c]furan-1-yl)-4-methoxy-benzo[1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(4-Benzo[1,3]dioxol-5-yl-tetrahydro-furo[3,4-c]furan-1-yl)-4-methoxy-benzo[1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-(2H-Benzo[3,4-d]1,3-dioxolen-5-yl)(2S,6R)-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-(6-(2H-Benzo[3,4-d]1,3-dioxolen-5-yl)(2S,6R)-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-[(3R,3aR,6S,6aR)-3-(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-[(3R,3aR,6S,6aR)-3-(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
InChI=1/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-6-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-6-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

跌打老DIE DA LAOWhorlleaf Litse1,3-benzodioxole, 6-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-6-(4-Benzo[1,3]dioxol-5-yl-tetrahydro-furo[3,4-c]furan-1-yl)-4-methoxy-benzo[1,3]dioxole6-(6-(2H-Benzo[3,4-d]1,3-dioxolen-5-yl)(2S,6R)-3,7-dioxabicyclo[3.3.0]oct-2-yl)-4-methoxy-2H-benzo[d]1,3-dioxolene6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxoleInChI=1/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/srel-6-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-1,3-benzodioxole

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011508
Npass
NPC40950
Tcmid
5045
Pub Chem
489947
Tcmbank
TCMBANKIN049926
Etcm Ingredient
(+)-5'-Demethoxyepiexcelsin
Itcmdb Generated
ITX-INGREDIENT-B9D5662E1B17

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1
Mol Wt
384.3840000000001
Mol Log P
3.227800000000001
In Ch Ikey
FHVJDYZMZCJFRZ-WZBLMQSHSA-N
Tcm Name
跌打老
Tcm Name2
DIE DA LAO
Mol2 Path
/TCM_database/2007_3d_all/05046.mol2
Reference
1984
Num Hdonors
0
Tcm Name En
Whorlleaf Litse
Drug Likeness
0.805
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6
Herb Alias Names
6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole6-(4-Benzo[1,3]dioxol-5-yl-tetrahydro-furo[3,4-c]furan-1-yl)-4-methoxy-benzo[1,3]dioxole1,3-benzodioxole, 6-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-6-(6-(2H-Benzo[3,4-d]1,3-dioxolen-5-yl)(2S,6R)-3,7-dioxabicyclo[3.3.0]oct-2-yl)-4-methoxy-2H-benzo[d]1,3-dioxoleneInChI=1/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/srel-6-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-1,3-benzodioxole
Molecular Weight
384.120
Molecular Weight
384.4 g/mol
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.805