ITCMDBv1
IngredientID 17829

Eburicoicacid

C31H50O3

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17829
Core Entity Id
22990
Source Entity Count
1
Preferred Name
Eburicoicacid
Name En
Pubchem Id
129668108
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([ H])C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C31H50O3
Molecular Weight
470.7380
Inchikey
UGMQOYZVOPASJF-LGVHTYMLSA-N
Inchi
InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26?,29-,30-,31+/m1/s1
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C)C(=O)O
Cas Id
Ob Score
Mol Logp
7.7898
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.3890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Eburicoicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eburicoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eburicoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eburicoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eburicoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eburicoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓;阿里红;茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU LING;A LI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Bread;Fomes Officinalis Sporocarp;Indian Bread
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
eburicoic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Eburicoic Acid茯苓;阿里红;茯苓FU LING;A LI HONGIndian Bread;Fomes Officinalis Sporocarp;Indian Bread

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024776
Tcmid
309336673
Sym Map
SMIT15214SMIT23707
Pub Chem
129668108
Tcmbank
TCMBANKIN033311TCMBANKIN054127
Etcm Ingredient
Eburicoic acid
Itcmdb Generated
ITX-INGREDIENT-23F631630B15ITX-INGREDIENT-B61A5365DCE8

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsOther ingredients
In Ch I
InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26?,29-,30-,31+/m1/s1
Mol Wt
470.7380000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([ H])C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O
Mol Log P
7.789800000000009
Version
v1,v2v2
In Ch Ikey
UGMQOYZVOPASJF-LGVHTYMLSA-N
Suppress
0
Tcm Name
茯苓;阿里红;茯苓
Tcm Name2
FU LING;A LI HONG
Mol2 Path
/TCM_database/2003_3d_all/2646.mol2
Reference
2
Num Hdonors
2
Tcm Name En
Indian Bread;Fomes Officinalis Sporocarp;Indian Bread
Drug Likeness
0.389
Num Hacceptors
2
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C)C(=O)O
Canonical Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O
Molecular Weight
470.380
Molecular Weight
470.7 g/mol
Molecule Formula
C31H50O3
Molecular Formula
C31H50O3
Molecular Formula
C31H50O3
Molecular Formula
C31H50O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.389