ITCMDBv1
IngredientID 28038

Uvaol

C30H50O2

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Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28038
Core Entity Id
34351
Source Entity Count
1
Preferred Name
Uvaol
Name En
Pubchem Id
92802
Smiles Canonical
C([H])([H])([H])[C@@]12C(=C([H])C([H])([H])[C@]([H])([C@@]3([C@]([H])(C([C@@]([H])(O[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]14C([H])([H])[H])[ C@@]5([H])[C@@](C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H]
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
XUARCIYIVXVTAE-ZAPOICBTSA-N
Inchi
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO
Cas Id
545-46-0
Ob Score
17.1297
Mol Logp
6.9972
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4290
Polar Surface Area
40.0000
Molecular Volume
348.0000
Alogp
6.0000

Names

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

Name
Uvaol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-ursene-3,28-diol; 3beta-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-ursene-3,28-diol; 3beta-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
NSC 159627
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC 159627
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nsc 159627
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nsc 159627
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nsc 159627
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uvaol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uvaol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uvaol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
uvaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山楂;大叶冬青
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枇杷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE DONG QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crataegus pinnatifida;Broadleaf Holly
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
PI PA YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta)-Urs-12-ene-3,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-Urs-12-ene-3,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-888-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-888-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W599R31ROT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W599R31ROT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UVALOL
Role
alias
Source
HERB_v2
Preferred
No
Name
UVALOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-ene-3,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-ene-3,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-ene-3,28-diol, (3b)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-ene-3,28-diol, (3b)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-ene-3beta,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-ene-3beta,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Uvaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uvaol
Role
alias
Source
HERB_v2
Preferred
No
Name
W599R31ROT
Role
alias
Source
HERB_v2
Preferred
No
Name
W599R31ROT
Role
alias
Source
itcmdb_public
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12-ursene-3,28-diol; 3beta-formNSC 159627山楂;大叶冬青枇杷叶DA YE DONG QINGCrataegus pinnatifida;Broadleaf HollyPI PA YE(3beta)-Urs-12-ene-3,28-diol545-46-0EINECS 208-888-3UNII-W599R31ROTUVALOLUrs-12-ene-3,28-diolUrs-12-ene-3,28-diol, (3b)-Urs-12-ene-3beta,28-diolW599R31ROT6.消食药(8-8)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinaldigestant medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas
545-46-0
Herb
HBIN000984HBIN037506HBIN047656
Npass
NPC225240NPC40394
Tcmid
22272
Tcmsp
MOL006556MOL007159MOL012619
Sym Map
SMIT08160SMIT08644
Tcm Id
121331213421308250349340
Pub Chem
92802
Tcmbank
TCMBANKIN028650TCMBANKIN057697TCMBANKIN060548
Etcm Ingredient
NSC 159627
Itcmdb Generated
ITX-INGREDIENT-0A95F32AFB31ITX-INGREDIENT-1BFBD2FF02FFITX-INGREDIENT-74B5D315879DITX-INGREDIENT-EA8962147794

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
Mol Wt
442.7280000000002
Cas Id
545-46-0
Smiles
C([H])([H])([H])[C@@]12C(=C([H])C([H])([H])[C@]([H])([C@@]3([C@]([H])(C([C@@]([H])(O[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]14C([H])([H])[H])[ C@@]5([H])[C@@](C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H]C1([H])([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([H])([H])O[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]CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO
37 Flag
37
C Count
30
Mol Log P
6.997200000000009
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XUARCIYIVXVTAE-ZAPOICBTSA-N
Ob Score
17.1297095817.12971;17.7080217.1317.70817.70801984
Suppress
0
Tcm Name
山楂;大叶冬青枇杷叶
Tcm Name2
DA YE DONG QING
Mol2 Path
/TCM_database/6.消食药(8-8)/山楂/structure/uvaol.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/枇杷叶/structure/uvaol.mol2
Num Hdonors
2
Tcm Name En
Crataegus pinnatifida;Broadleaf HollyPI PA YE
Level1 Name
6.消食药(8-8)9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
2
Drug Likeness
0.429
Num Hacceptors
2
Level1 Name En
cough-suppressing and panting-calming medicinaldigestant medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO
Molecule Weight
442.8
Num H Acceptors
2
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO
Molecular Weight
442.380
Molecular Volume
348357
Molecular Weight
442.72443
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.658
Quantitative Estimate Of Drug Likeness（Qed）
0.429