Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36184
- Core Entity Id
- 43411
- Source Entity Count
- 1
- Preferred Name
- Urinatetralin
- Name En
- Pubchem Id
- 11760779
- Smiles Canonical
- COCC1CC2=CC3=C(C=C2C(C1COC)C4=CC5=C(C=C4)OCO5)OCO3
- Molecular Formula
- C22H24O6
- Molecular Weight
- 384.4280
- Inchikey
- XNZRAIUXPDCEOA-ZDPZECHZSA-N
- Inchi
- InChI=1S/C22H24O6/c1-23-9-15-5-14-7-20-21(28-12-27-20)8-16(14)22(17(15)10-24-2)13-3-4-18-19(6-13)26-11-25-18/h3-4,6-8,15,17,22H,5,9-12H2,1-2H3/t15-,17-,22-/m1/s1
- Isomeric Smiles
- COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC5=C(C=C4)OCO5)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.3572
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urinatetralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Urinatetralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Urinatetralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urinatetralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
610313-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
610313-86-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
叶下珠YE XIA ZHUCommon Leafflower(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole610313-86-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047586
Npass
NPC79632
Tcmid
22242
Pub Chem
11760779
Tcmbank
TCMBANKIN049073
Etcm Ingredient
Urinatetralin
Itcmdb Generated
ITX-INGREDIENT-55DA0BD7FFE1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O6/c1-23-9-15-5-14-7-20-21(28-12-27-20)8-16(14)22(17(15)10-24-2)13-3-4-18-19(6-13)26-11-25-18/h3-4,6-8,15,17,22H,5,9-12H2,1-2H3/t15-,17-,22-/m1/s1
Mol Wt
384.4280000000002
Mol Log P
3.357200000000002
In Ch Ikey
XNZRAIUXPDCEOA-ZDPZECHZSA-N
Tcm Name
叶下珠
Tcm Name2
YE XIA ZHU
Mol2 Path
/TCM_database/2007_3d_all/22258.mol2
Reference
3410
Num Hdonors
0
Tcm Name En
Common Leafflower
Drug Likeness
0.788
Num Hacceptors
6
Isomeric Smiles
COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC5=C(C=C4)OCO5)OCO3
Canonical Smiles
COCC1CC2=CC3=C(C=C2C(C1COC)C4=CC5=C(C=C4)OCO5)OCO3
Herb Alias Names
(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole(5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole610313-86-5
Molecular Weight
384.160
Molecular Weight
384.4 g/mol
Molecular Formula
C22H24O6
Molecular Formula
C22H24O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.788