ITCMDBv1
IngredientID 8612

(7s,8s,7's,8's)-3,3',4'-trihydroxy-4-methoxy-7,7'-epoxylignan

C19H22O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8612
Core Entity Id
12742
Source Entity Count
1
Preferred Name
(7s,8s,7's,8's)-3,3',4'-trihydroxy-4-methoxy-7,7'-epoxylignan
Name En
Pubchem Id
11336474
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)OC)O)C
Molecular Formula
C19H22O5
Molecular Weight
330.3800
Inchikey
XEYABMSDSCEFHX-GTXVLXIYSA-N
Inchi
InChI=1S/C19H22O5/c1-10-11(2)19(13-5-7-17(23-3)16(22)9-13)24-18(10)12-4-6-14(20)15(21)8-12/h4-11,18-22H,1-3H3/t10-,11-,18-,19-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)OC)O)C
Cas Id
Ob Score
Mol Logp
3.8968
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.7440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(7s,8s,7's,8's)-3,3',4'-trihydroxy-4-methoxy-7,7'-epoxylignan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7s,8s,7's,8's)-3,3',4'-trihydroxy-4-methoxy-7,7'-epoxylignan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(7s,8s,7's,8's)-3,3',4'-trihydroxy-4-methoxy-7,7'-epoxylignan
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013478
Tcmid
21755
Pub Chem
11336474
Tcmbank
TCMBANKIN043425

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H22O5/c1-10-11(2)19(13-5-7-17(23-3)16(22)9-13)24-18(10)12-4-6-14(20)15(21)8-12/h4-11,18-22H,1-3H3/t10-,11-,18-,19-/m0/s1
Mol Wt
330.3800000000001
Smiles
CC1C(C(OC1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)OC)O)C
Mol Log P
3.896800000000003
In Ch Ikey
XEYABMSDSCEFHX-GTXVLXIYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21771.mol2
Reference
3850
Num Hdonors
3
Drug Likeness
0.744
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)OC)O)C
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)OC)O)C
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
3