ITCMDBv1
IngredientID 8990

(8r,8'r,9s)-4,4'-dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan

C21H26O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8990
Core Entity Id
13159
Source Entity Count
1
Preferred Name
(8r,8'r,9s)-4,4'-dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan
Name En
Pubchem Id
44475040
Smiles Canonical
COC1C(C(CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
Molecular Formula
C21H26O6
Molecular Weight
374.4330
Inchikey
ORNYSHCOXNAFIY-VWKPWSFCSA-N
Inchi
InChI=1S/C21H26O6/c1-24-19-10-13(4-6-17(19)22)8-15-12-27-21(26-3)16(15)9-14-5-7-18(23)20(11-14)25-2/h4-7,10-11,15-16,21-23H,8-9,12H2,1-3H3/t15-,16+,21-/m1/s1
Isomeric Smiles
CO[C@H]1[C@H]([C@@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
Cas Id
Ob Score
Mol Logp
3.1353
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.7750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(8R,8'R,9S)-4,4'-dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8r,8'r,9s)-4,4'-dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8r,8'r,9s)-4,4'-dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013893
Tcmid
42908
Pub Chem
44475040
Tcmbank
TCMBANKIN031922

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H26O6/c1-24-19-10-13(4-6-17(19)22)8-15-12-27-21(26-3)16(15)9-14-5-7-18(23)20(11-14)25-2/h4-7,10-11,15-16,21-23H,8-9,12H2,1-3H3/t15-,16+,21-/m1/s1
Mol Wt
374.4330000000001
Smiles
COC1C(C(CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
Mol Log P
3.135300000000002
In Ch Ikey
ORNYSHCOXNAFIY-VWKPWSFCSA-N
Num Hdonors
2
Drug Likeness
0.775
Num Hacceptors
6
Isomeric Smiles
CO[C@H]1[C@H]([C@@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
Canonical Smiles
COC1C(C(CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Num Rotatable Bonds
7