ITCMDBv1
IngredientID 669

2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran

C33H30O6

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
669
Core Entity Id
3936
Source Entity Count
1
Preferred Name
2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran
Name En
Pubchem Id
10052458
Smiles Canonical
COC1=CC(=O)C(=CC1(CC=CC2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5
Molecular Formula
C33H30O6
Molecular Weight
522.5970
Inchikey
TZBPQIOKLWLNNI-JLHYYAGUSA-N
Inchi
InChI=1S/C33H30O6/c1-36-29-20-28-25(18-27(29)35)32(23-14-8-5-9-15-23)30(39-28)17-24-21-33(38-3,31(37-2)19-26(24)34)16-10-13-22-11-6-4-7-12-22/h4-15,18-21,35H,16-17H2,1-3H3/b13-10+
Isomeric Smiles
COC1=CC(=O)C(=CC1(C/C=C/C2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5
Cas Id
Ob Score
Mol Logp
6.8846
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
9
Drug Likeness
0.2580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL453028
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453028
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL453028

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004227
Npass
NPC473834
Tcmid
6274
Pub Chem
10052458
Tcmbank
TCMBANKIN003936

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H30O6/c1-36-29-20-28-25(18-27(29)35)32(23-14-8-5-9-15-23)30(39-28)17-24-21-33(38-3,31(37-2)19-26(24)34)16-10-13-22-11-6-4-7-12-22/h4-15,18-21,35H,16-17H2,1-3H3/b13-10+
Mol Wt
522.5970000000003
Smiles
COC1=CC(=O)C(=CC1(CC=CC2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5
Mol Log P
6.884600000000008
In Ch Ikey
TZBPQIOKLWLNNI-JLHYYAGUSA-N
Num Hdonors
1
Drug Likeness
0.258
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=O)C(=CC1(C/C=C/C2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5
Canonical Smiles
COC1=CC(=O)C(=CC1(CC=CC2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5
Herb Alias Names
CHEMBL453028
Molecular Formula
C33H30O6
Molecular Formula
C33H30O6
Num Rotatable Bonds
9