ITCMDBv1
IngredientID 28351

Olean-12-ene-3alpha,16beta-diol

C30H50O2

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28351
Core Entity Id
34698
Source Entity Count
1
Preferred Name
Olean-12-ene-3alpha,16beta-diol
Name En
Pubchem Id
21594112
Smiles Canonical
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[ C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])([H])C([H])([H])C5([H])[H])[C@@]45C([H])([H])[H])[C@@]3([H])C1([H])[H]
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
VLRYIIPJIVGFIV-VJBYBJRLSA-N
Inchi
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp
7.1397
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Olean-12-Ene-3Alpha,16Beta-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Olean-12-ene-3alpha,16beta-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olean-12-ene-3alpha,16beta-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Olean-12-ene-3alpha,16beta-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Olean-12-ene-3alpha,16beta-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Olive
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

青果QING GUOOlive

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037914
Tcmid
1602931750
Sym Map
SMIT25801
Pub Chem
21594112
Tcmbank
TCMBANKIN032685
Etcm Ingredient
Olean-12-ene-3alpha,16beta-diol
Itcmdb Generated
ITX-INGREDIENT-7F3B8530A2DDITX-INGREDIENT-E8E8F4A87B4FITX-INGREDIENT-F06055DD3BF0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
Mol Wt
442.7280000000003
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[ C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])([H])C([H])([H])C5([H])[H])[C@@]45C([H])([H])[H])[C@@]3([H])C1([H])[H]
Mol Log P
7.13970000000001
Version
v2
In Ch Ikey
VLRYIIPJIVGFIV-VJBYBJRLSA-N
Suppress
0
Tcm Name
青果
Tcm Name2
QING GUO
Mol2 Path
/TCM_database/2003_3d_all/6469.mol2
Reference
1147
Num Hdonors
2
Tcm Name En
Olive
Drug Likeness
0.391
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C)C
Molecular Weight
442.380
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.972
Quantitative Estimate Of Drug Likeness（Qed）
0.391