ITCMDBv1
IngredientID 4330

3-epicorosolic,acid

C30H48O4

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Relationship Network

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4330
Core Entity Id
8000
Source Entity Count
1
Preferred Name
3-epicorosolic,acid
Name En
Pubchem Id
15917998
Smiles Canonical
[C@]1([H])(C([C@]2([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])C3([H])[H])[C@@]3(C(O[H])=O)C([H])([H])C4([H])[H])[C@@]4 5C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])O[H])[H])(C([H])([H])[H])C([H])([H])[H])O[H]
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
HFGSQOYIOKBQOW-RFMFWNHYSA-N
Inchi
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,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(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id
Ob Score
15.1639
Mol Logp
6.0603
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4050
Polar Surface Area
78.0000
Molecular Volume
359.0000
Alogp
6.0000

Names

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

Name
3-Epicorosolic,Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Epicorosolic,Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-epicorosolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epicorosolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epicorosolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-epicorosolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枇杷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI PA YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2α,3α-dihydroxy urs-12-en-28-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Epicorosolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epi-Corosolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
52213-27-1
Role
alias
Source
HERB_v2
Preferred
No
Name
52213-27-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCA21327
Role
alias
Source
HERB_v2
Preferred
No
Name
CCA21327
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL237535
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL237535
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1823
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1823
Role
alias
Source
itcmdb_public
Preferred
No
Name
PYGENIC ACID A
Role
alias
Source
HERB_v2
Preferred
No
Name
PYGENIC ACID A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pygenic acid A b
Role
alias
Source
HERB_v2
Preferred
No
Name
Pygenic acid A b
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4962201
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4962201
Role
alias
Source
HERB_v2
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
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.

3-epicorosolic acid枇杷叶PI PA YE(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid2α,3α-dihydroxy urs-12-en-28-oic acid3-epi-Corosolic acid52213-27-1CCA21327CHEMBL237535HY-N1823PYGENIC ACID APygenic acid A bSCHEMBL49622019.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas
52213-27-1
Herb
HBIN008473HBIN008474
Npass
NPC300351
Tcmsp
MOL007042
Sym Map
SMIT08554
Tcm Id
11784
Pub Chem
15917998
Tcmbank
TCMBANKIN016876TCMBANKIN033369
Etcm Ingredient
3-epicorosolic acid3-epicorosolic,acid
Itcmdb Generated
ITX-INGREDIENT-91E2C37E1346ITX-INGREDIENT-A4B57AA1F0ABITX-INGREDIENT-AD78D5CD305B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
Mol Wt
472.7100000000002
Smiles
[C@]1([H])(C([C@]2([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])C3([H])[H])[C@@]3(C(O[H])=O)C([H])([H])C4([H])[H])[C@@]4 5C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])O[H])[H])(C([H])([H])[H])C([H])([H])[H])O[H]
37 Flag
37
C Count
30
Mol Log P
6.060300000000007
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HFGSQOYIOKBQOW-RFMFWNHYSA-N
Ob Score
15.16386815.1638681615.164
Suppress
0
Tcm Name
枇杷叶
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/枇杷叶/structure/3-epicorosolic acid.mol2
Num Hdonors
3
Tcm Name En
PI PA YE
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
3
Drug Likeness
0.405
Num Hacceptors
3
Level1 Name En
cough-suppressing and panting-calming 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(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Molecule Weight
472.78
Num H Acceptors
4
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
PYGENIC ACID A52213-27-1(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidPygenic acid A b3-epi-Corosolic acidCHEMBL237535SCHEMBL4962201CCA21327HY-N1823
Molecular Weight
472.360
Molecular Volume
359
Molecular Weight
472.7473
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.405