Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23108
- Core Entity Id
- 28873
- Source Entity Count
- 1
- Preferred Name
- Isoyatein
- Name En
- Pubchem Id
- 10787153
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C22H24O7
- Molecular Weight
- 400.4270
- Inchikey
- HHRGVAZECZEYPH-JKSUJKDBSA-N
- Inchi
- InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4
- Cas Id
- 101751-72-8
- Ob Score
- 48.1580
- Mol Logp
- 3.0155
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoyatein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoyatein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoyatein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoyatein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoyatein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoyatein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,4R)-3-(1,3-Benzodioxol-5-ylmethyl)dihydro-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3-(1,3-Benzodioxol-5-ylmethyl)dihydro-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
101751-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
101751-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175196
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175196
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901117429
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901117429
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4R)-3-(1,3-Benzodioxol-5-ylmethyl)dihydro-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one101751-72-8CHEBI:175196DTXSID901117429
Cross References
Trusted external identifiers retained for this final record.
Cas
101751-72-8
Herb
HBIN031368
Tcmsp
MOL013194
Sym Map
SMIT13881
Pub Chem
1078715314663714
Tcmbank
TCMBANKIN024944
Etcm Ingredient
isoyatein
Itcmdb Generated
ITX-INGREDIENT-E990DC2BB385
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
Mol Wt
400.4270000000001
Cas Id
101751-72-8
Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4
Mol Log P
3.015500000000001
Version
v1,v2
In Ch Ikey
HHRGVAZECZEYPH-JKSUJKDBSA-N
Ob Score
48.15848.1581727248.158173
Suppress
0
Num Hdonors
0
Drug Likeness
0.662
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4
Molecule Weight
400.46
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4
Herb Alias Names
CHEBI:175196DTXSID901117429101751-72-8(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one(3R,4R)-3-(1,3-Benzodioxol-5-ylmethyl)dihydro-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Molecular Weight
400.150
Molecular Weight
400.42
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.450
Quantitative Estimate Of Drug Likeness（Qed）
0.662