ITCMDBv1
IngredientID 4586

3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol

C19H18O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4586
Core Entity Id
8288
Source Entity Count
1
Preferred Name
3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol
Name En
Pubchem Id
11174776
Smiles Canonical
CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C(=C(C=C3)O)O)OC)C
Molecular Formula
C19H18O5
Molecular Weight
326.3480
Inchikey
ULNUXOQRWYVCCY-ADLMAVQZSA-N
Inchi
InChI=1S/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1
Isomeric Smiles
CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C(=C(C=C3)O)O)OC)C
Cas Id
Ob Score
Mol Logp
3.3788
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.6540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
InChI=1/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ULNUXOQRWYVCCY-ADLMAVQZSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ULNUXOQRWYVCCY-ADLMAVQZSA-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

InChI=1/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1ULNUXOQRWYVCCY-ADLMAVQZSA-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008789
Tcmid
14028
Pub Chem
11174776
Tcmbank
TCMBANKIN001579

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1
Mol Wt
326.348
Smiles
CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C(=C(C=C3)O)O)OC)C
Mol Log P
3.378800000000003
In Ch Ikey
ULNUXOQRWYVCCY-ADLMAVQZSA-N
Num Hdonors
2
Drug Likeness
0.654
Num Hacceptors
5
Isomeric Smiles
CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C(=C(C=C3)O)O)OC)C
Canonical Smiles
CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C(=C(C=C3)O)O)OC)C
Herb Alias Names
ULNUXOQRWYVCCY-ADLMAVQZSA-InChI=1/C19H18O5/c1-4-5-12-6-9-15-16(10-12)24-18(11(2)23-15)13-7-8-14(20)17(21)19(13)22-3/h6-11,18,20-21H,1-3H3/t11-,18-/m1/s1
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Num Rotatable Bonds
2