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
- 502
- Core Entity Id
- 3752
- Source Entity Count
- 1
- Preferred Name
- 2',3'-dihydroxy-1'-propoxypseudolarate b
- Name En
- Pubchem Id
- 11730870
- Smiles Canonical
- CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OCC(CO)O
- Molecular Formula
- C26H34O10
- Molecular Weight
- 506.5480
- Inchikey
- JBUYSOIWVUUQEY-INXDKZECSA-N
- Inchi
- InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19?,20-,24+,25+,26-/m0/s1
- Isomeric Smiles
- C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OCC(CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6824
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',3'-Dihydroxy-1'-Propoxypseudolarate B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2',3'-Dihydroxy-1'-Propoxypseudolarate B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',3'-Dihydroxy-1'-propoxypseudolarate B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',3'-Dihydroxy-1'-propoxypseudolarate B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',3'-dihydroxy-1'-propoxypseudolarate b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',3'-dihydroxy-1'-propoxypseudolarate b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
土荆皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU JING PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Golden Larch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土荆皮TU JING PIChinese Golden Larch
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004039
Tcmid
6103
Sym Map
SMIT20437
Pub Chem
11730870
Tcmbank
TCMBANKIN045868
Etcm Ingredient
2',3'-Dihydroxy-1'-propoxypseudolarate B
Itcmdb Generated
ITX-INGREDIENT-1FE31166928EITX-INGREDIENT-DE7C25BAA435
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19?,20-,24+,25+,26-/m0/s1
Mol Wt
506.5480000000003
Mol Log P
1.6824
Version
v2
In Ch Ikey
JBUYSOIWVUUQEY-INXDKZECSA-N
Suppress
0
Tcm Name
土荆皮
Tcm Name2
TU JING PI
Mol2 Path
/TCM_database/2007_3d_all/06104.mol2
Reference
4637
Num Hdonors
2
Tcm Name En
Chinese Golden Larch
Drug Likeness
0.216
Num Hacceptors
10
Isomeric Smiles
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OCC(CO)O
Canonical Smiles
CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OCC(CO)O
Molecular Weight
506.220
Molecular Formula
C26H34O10
Molecular Formula
C26H34O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.216