ITCMDBv1
IngredientID 2509

(2r,3r)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol

C22H28O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2509
Core Entity Id
5976
Source Entity Count
1
Preferred Name
(2r,3r)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Name En
Pubchem Id
332806
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO
Molecular Formula
C22H28O7
Molecular Weight
404.4590
Inchikey
FDHFWHRGVDRJIK-IRXDYDNUSA-N
Inchi
InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO
Cas Id
73149-51-6
Ob Score
41.3330
Mol Logp
2.4433
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
10
Drug Likeness
0.6290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,3R)-2-(1,3-Benzodioxol-5-Ylmethyl)-3-[(3,4,5-Trimethoxyphenyl)Methyl]Butane-1,4-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2r,3r)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-dihydroclusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-dihydroclusin
Role
alias
Source
HERB_v2
Preferred
No
Name
73149-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
73149-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259874
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259874
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469916
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469916
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10318502
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10318502
Role
alias
Source
itcmdb_public
Preferred
No
Name
JZY8N27PKT
Role
alias
Source
HERB_v2
Preferred
No
Name
JZY8N27PKT
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 332042
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 332042
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
NSC332042
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-dihydroclusin73149-51-6BDBM50259874CHEMBL469916DTXSID10318502JZY8N27PKTNSC 332042(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diolNSC332042

Cross References

Trusted external identifiers retained for this final record.

Cas
73149-51-6
Herb
HBIN006393HBIN023842
Npass
NPC196937
Tcmid
5560
Tcmsp
MOL013191
Sym Map
SMIT13878
Pub Chem
332806
Tcmbank
TCMBANKIN061785

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
Mol Wt
404.4590000000002
Cas Id
73149-51-6
Smiles
COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO
Mol Log P
2.4433
Version
v1,v2
In Ch Ikey
FDHFWHRGVDRJIK-IRXDYDNUSA-N
Ob Score
41.33341.33329237
Suppress
0
Num Hdonors
2
Drug Likeness
0.629
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO
Molecule Weight
404.5
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO
Herb Alias Names
(-)-dihydroclusin73149-51-6CHEMBL469916NSC 332042NSC-332042Dihydroclusin, (-)-JZY8N27PKTDTXSID10318502BDBM50259874NSC332042
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
10