Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15634
- Core Entity Id
- 20544
- Source Entity Count
- 1
- Preferred Name
- Curtisian l
- Name En
- Pubchem Id
- 45271708
- Smiles Canonical
- CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C24H22O9
- Molecular Weight
- 454.4310
- Inchikey
- TUDASCLVGVCARU-GFCCVEGCSA-N
- Inchi
- InChI=1S/C24H22O9/c1-12(25)11-18(29)33-24-20(15-5-9-17(28)10-6-15)21(30)23(32-13(2)26)19(22(24)31)14-3-7-16(27)8-4-14/h3-10,12,25,27-28,30-31H,11H2,1-2H3/t12-/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4446
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curtisian L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curtisian L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curtisian l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curtisian l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
柯帝士网褶菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KE DI SI WANG ZHE JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curtisi Paxillus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) (3R)-3-hydroxybutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) (3R)-3-hydroxybutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
743476-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
743476-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564537
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柯帝士网褶菌KE DI SI WANG ZHE JUNCurtisi Paxillus*(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) (3R)-3-hydroxybutanoate743476-42-8CHEMBL564537
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022005
Npass
NPC155015
Tcmid
4407
Pub Chem
45271708
Tcmbank
TCMBANKIN043432
Etcm Ingredient
Curtisian L
Itcmdb Generated
ITX-INGREDIENT-D031BF7E1848
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H22O9/c1-12(25)11-18(29)33-24-20(15-5-9-17(28)10-6-15)21(30)23(32-13(2)26)19(22(24)31)14-3-7-16(27)8-4-14/h3-10,12,25,27-28,30-31H,11H2,1-2H3/t12-/m1/s1
Mol Wt
454.4310000000002
Mol Log P
3.444600000000004
In Ch Ikey
TUDASCLVGVCARU-GFCCVEGCSA-N
Tcm Name
柯帝士网褶菌
Tcm Name2
KE DI SI WANG ZHE JUN
Mol2 Path
/TCM_database/2007_3d_all/04408.mol2
Reference
5483
Num Hdonors
5
Tcm Name En
Curtisi Paxillus*
Drug Likeness
0.214
Num Hacceptors
9
Isomeric Smiles
C[C@H](CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)O
Canonical Smiles
CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)O
Herb Alias Names
(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) (3R)-3-hydroxybutanoate[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3R)-3-hydroxybutanoateCHEMBL564537743476-42-8
Molecular Weight
454.130
Molecular Weight
454.4 g/mol
Molecular Formula
C24H22O9
Molecular Formula
C24H22O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.214