ITCMDBv1
IngredientID 26029

Methyl 2alpha-hydroxyursolate

C31H50O4

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Relationship Network

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26029
Core Entity Id
32123
Source Entity Count
1
Preferred Name
Methyl 2alpha-hydroxyursolate
Name En
Pubchem Id
11540363
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([H])([H])[H])C([H])([H ])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C31H50O4
Molecular Weight
486.7370
Inchikey
BRZWXKGDPAZBLF-WDIULGROSA-N
Inchi
InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24?,25+,28+,29-,30-,31+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@H]1C)C)C(=O)OC
Cas Id
Ob Score
17.6620
Mol Logp
6.1487
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Methyl 2Alpha-Hydroxyursolate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 2alpha-hydroxyursolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 2alpha-hydroxyursolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 2alpha-hydroxyursolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 2alpha-hydroxyursolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金樱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cherokee Rose
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

金樱子JIN YING ZICherokee Rose

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034945
Npass
NPC108699
Tcmid
31646
Tcmsp
MOL008621
Sym Map
SMIT01050
Pub Chem
11540363
Tcmbank
TCMBANKIN025011
Etcm Ingredient
Methyl 2alpha-hydroxyursolate
Itcmdb Generated
ITX-INGREDIENT-0004AADBD039ITX-INGREDIENT-51FB1DDEEDD6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24?,25+,28+,29-,30-,31+/m1/s1
Mol Wt
486.7370000000003
Smiles
[C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([H])([H])[H])C([H])([H ])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Mol Log P
6.148700000000008
Version
v1,v2
In Ch Ikey
BRZWXKGDPAZBLF-WDIULGROSA-N
Ob Score
17.66217.66241155
Suppress
0
Tcm Name
金樱子
Tcm Name2
JIN YING ZI
Mol2 Path
/TCM_database/2003_3d_all/5718.mol2
Reference
1326
Num Hdonors
2
Tcm Name En
Cherokee Rose
Drug Likeness
0.345
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@H]1C)C)C(=O)OC
Molecule Weight
486.81
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC
Molecular Weight
486.370
Molecule Formula
C31H50O4
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.492
Quantitative Estimate Of Drug Likeness（Qed）
0.345