ITCMDBv1
IngredientID 5622

4',5'-dihydro-11,5'-dihydroxy-4'-methoxyteph-rosin

C24H26O10

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Herb: 1Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5622
Core Entity Id
9439
Source Entity Count
1
Preferred Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxyteph-rosin
Name En
Pubchem Id
11762505
Smiles Canonical
CC1(C(C(C2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)OC)O)C
Molecular Formula
C24H26O10
Molecular Weight
474.4620
Inchikey
RTUABMSWXKMPKI-JIEJDMOWSA-N
Inchi
InChI=1S/C24H26O10/c1-23(2)22(27)20(31-5)18-15(34-23)7-11(25)17-19(18)33-16-9-32-12-8-14(30-4)13(29-3)6-10(12)24(16,28)21(17)26/h6-8,16,20,22,25,27-28H,9H2,1-5H3/t16-,20?,22?,24-/m1/s1
Isomeric Smiles
CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C
Cas Id
Ob Score
Mol Logp
1.8527
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.6050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4',5'-Dihydro-11,5'-dihydroxy-4'-methoxytephrosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxyteph-rosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxyteph-rosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxyteph-rosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,14R)-6,11,14-trihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,14R)-6,11,14-trihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno(3,4-b)pyrano(2,3-h)chromen-7(7aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
611196-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
611196-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65772
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65772
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510838
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510838
Role
alias
Source
itcmdb_public
Preferred
No
Name
DDMT CPD
Role
alias
Source
HERB_v2
Preferred
No
Name
DDMT CPD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134259
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134259
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4',5'-Dihydro-11,5'-dihydroxy-4'-methoxytephrosin(1R,14R)-6,11,14-trihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno(3,4-b)pyrano(2,3-h)chromen-7(7aH)-one(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one611196-73-7CHEBI:65772CHEMBL510838DDMT CPDQ27134259

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010001
Npass
NPC326877
Tcmid
5594
Pub Chem
11762505
Tcmbank
TCMBANKIN005562
Etcm Ingredient
4',5'-Dihydro-11,5'-dihydroxy-4'-methoxytephrosin
Itcmdb Generated
ITX-INGREDIENT-57DE9AA393D0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H26O10/c1-23(2)22(27)20(31-5)18-15(34-23)7-11(25)17-19(18)33-16-9-32-12-8-14(30-4)13(29-3)6-10(12)24(16,28)21(17)26/h6-8,16,20,22,25,27-28H,9H2,1-5H3/t16-,20?,22?,24-/m1/s1
Mol Wt
474.4620000000002
Smiles
CC1(C(C(C2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)OC)O)C
Mol Log P
1.8527
In Ch Ikey
RTUABMSWXKMPKI-JIEJDMOWSA-N
Num Hdonors
3
Drug Likeness
0.605
Num Hacceptors
10
Isomeric Smiles
CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C
Canonical Smiles
CC1(C(C(C2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)OC)O)C
Herb Alias Names
4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosinCHEBI:65772(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno(3,4-b)pyrano(2,3-h)chromen-7(7aH)-oneDDMT CPDCHEMBL510838Q27134259(1R,14R)-6,11,14-trihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one611196-73-7
Molecular Weight
474.150
Molecular Weight
474.5 g/mol
Molecular Formula
C24H26O10
Molecular Formula
C24H26O10
Molecular Formula
C24H26O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.754
Quantitative Estimate Of Drug Likeness（Qed）
0.605