ITCMDBv1
IngredientID 26531

Moellendorffiline

C26H20O10

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26531
Core Entity Id
32679
Source Entity Count
1
Preferred Name
Moellendorffiline
Name En
Pubchem Id
128785
Smiles Canonical
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Molecular Formula
C26H20O10
Molecular Weight
492.4360
Inchikey
LRROJPIKHKKOOJ-UHFFFAOYSA-N
Inchi
InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3
Isomeric Smiles
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Cas Id
Ob Score
Mol Logp
4.1648
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Moellendorffiline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moellendorffiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moellendorffiline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
moellendorffiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
105099-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
105099-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12,13,14-Tetramethoxy-5a,5b,12b,12c-tetrahydrobisfuro[3',2':3,4]benzo[1,2-e:1,2-e']cyclobuta[1,2-c:4,3-c']dipyran-5,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11,12,13,14-Tetramethoxy-5a,5b,12b,12c-tetrahydrobisfuro[3',2':3,4]benzo[1,2-e:1,2-e']cyclobuta[1,2-c:4,3-c']dipyran-5,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.0(2),(1)?.0(3),(1)(1).0?,(1)?.0(1)?,(2)?.0(1)?,(2)(3)]hexacosa-3,5,8,10,18,20,23,25-octaene-13,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.0(2),(1)?.0(3),(1)(1).0?,(1)?.0(1)?,(2)?.0(1)?,(2)(3)]hexacosa-3,5,8,10,18,20,23,25-octaene-13,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736400
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736400
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20909329
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20909329
Role
alias
Source
itcmdb_public
Preferred
No
Name
Difuro(2,3-h:2',3'-h')cyclobuta(1,2-c:4,3-c')bis(1)benzopyran-5,6-dione, 5a,5b,12b,12c-tetrahydro-11,12,13,14-tetramethoxy-, (5aalpha,5balpha,12balpha,12calpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Difuro(2,3-h:2',3'-h')cyclobuta(1,2-c:4,3-c')bis(1)benzopyran-5,6-dione, 5a,5b,12b,12c-tetrahydro-11,12,13,14-tetramethoxy-, (5aalpha,5balpha,12balpha,12calpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Moelledorffilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moelledorffilin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

105099-87-411,12,13,14-Tetramethoxy-5a,5b,12b,12c-tetrahydrobisfuro[3',2':3,4]benzo[1,2-e:1,2-e']cyclobuta[1,2-c:4,3-c']dipyran-5,6-dione4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.0(2),(1)?.0(3),(1)(1).0?,(1)?.0(1)?,(2)?.0(1)?,(2)(3)]hexacosa-3,5,8,10,18,20,23,25-octaene-13,16-dione4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dioneAKOS040736400DTXSID20909329Difuro(2,3-h:2',3'-h')cyclobuta(1,2-c:4,3-c')bis(1)benzopyran-5,6-dione, 5a,5b,12b,12c-tetrahydro-11,12,13,14-tetramethoxy-, (5aalpha,5balpha,12balpha,12calpha)-Moelledorffilin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035608
Npass
NPC39034
Tcmid
14886
Pub Chem
128785
Tcmbank
TCMBANKIN007579
Etcm Ingredient
Moellendorffiline
Itcmdb Generated
ITX-INGREDIENT-2B98647F9025

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3
Mol Wt
492.4360000000003
Smiles
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Mol Log P
4.164800000000002
In Ch Ikey
LRROJPIKHKKOOJ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.304
Num Hacceptors
10
Isomeric Smiles
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Canonical Smiles
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Herb Alias Names
Moelledorffilin105099-87-44,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dioneDifuro(2,3-h:2',3'-h')cyclobuta(1,2-c:4,3-c')bis(1)benzopyran-5,6-dione, 5a,5b,12b,12c-tetrahydro-11,12,13,14-tetramethoxy-, (5aalpha,5balpha,12balpha,12calpha)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo(13.11.0.02,14.03,11.06,10.018,26.019,23)hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dioneDTXSID20909329AKOS04073640011,12,13,14-Tetramethoxy-5a,5b,12b,12c-tetrahydrobisfuro[3',2':3,4]benzo[1,2-e:1,2-e']cyclobuta[1,2-c:4,3-c']dipyran-5,6-dione4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.0(2),(1)?.0(3),(1)(1).0?,(1)?.0(1)?,(2)?.0(1)?,(2)(3)]hexacosa-3,5,8,10,18,20,23,25-octaene-13,16-dione
Molecular Weight
492.110
Molecular Weight
492.4 g/mol
Molecular Formula
C26H20O10
Molecular Formula
C26H20O10
Molecular Formula
C26H20O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.433
Quantitative Estimate Of Drug Likeness（Qed）
0.304