ITCMDBv1
IngredientID 35381

Tormentic acid

C30H48O5

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Target: 5Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35381
Core Entity Id
42515
Source Entity Count
1
Preferred Name
Tormentic acid
Name En
Pubchem Id
124487412
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
OXVUXGFZHDKYLS-BLIWDXROSA-N
Inchi
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,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@]1(C)O)C)C(=O)O
Cas Id
Ob Score
11.4040
Mol Logp
5.1752
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3820
Polar Surface Area
98.0000
Molecular Volume
367.0000
Alogp
4.0000

Names

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

Name
2alpha,19alpha-Dihydroxyursolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,19alpha-Dihydroxyursolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,19alpha-dihydroxyursolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,19alpha-dihydroxyursolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2Α,19Α-Dihydroxyursolicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2α,19α-Dihydroxyursolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2α,19α-dihydroxyursolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tormentic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tormentic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tormentic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tormentic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tormentic,,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
紫苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
臀形果; 山地香茶菜; 粗叶悬钩子; 蔷薇根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUN XING GUO; WU LIN ZHI; SHAN DI XIANG CHA CAI; CU YE XUAN GOU ZI; QIANG WEI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Perilla frutescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Topeng Pygeum; Montane Rabdosia; Roughleaf Raspberry; Japanese Rose Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4AS,6AS,6BR,8AR,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4AS,6AS,6BR,8AR,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13850-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13850-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WL8LH7U78
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WL8LH7U78
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70682
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70682
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacarandic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacarandic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tormenticacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tormenticacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
tomentic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
tomentic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2alpha,19alpha-Dihydroxyursolic acid2alpha,19alpha-dihydroxyursolicacid2Α,19Α-Dihydroxyursolicacid2α,19α-Dihydroxyursolic acidtormentic,,acid紫苏臀形果; 山地香茶菜; 粗叶悬钩子; 蔷薇根TUN XING GUO; WU LIN ZHI; SHAN DI XIANG CHA CAI; CU YE XUAN GOU ZI; QIANG WEI GENPerilla frutescensTopeng Pygeum; Montane Rabdosia; Roughleaf Raspberry; Japanese Rose Root(1R,2R,4AS,6AS,6BR,8AR,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid13850-16-39WL8LH7U78CHEBI:70682Jacarandic acidTormenticacidUrs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)-tomentic acid1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
13850-16-3
Herb
HBIN005155HBIN005164HBIN005171HBIN005179HBIN015345HBIN026247HBIN046570
Npass
NPC24332
Tcmid
25866320794168642374429166177
Tcmsp
MOL005855
Sym Map
SMIT07554SMIT15139
Tcm Id
105791058011681116821168312124155311668416685166861714817149173962001621283212842128521286212872128821289
Pub Chem
12448741273193
Tcmbank
TCMBANKIN031145TCMBANKIN040561TCMBANKIN055760TCMBANKIN060529
Etcm Ingredient
2alpha,19alpha-Dihydroxyursolic acid2α,19α-dihydroxyursolic acidTormentic acidtormentic acidtormentic,,acid
Itcmdb Generated
ITX-INGREDIENT-210D05AC149FITX-INGREDIENT-314A42FEC806ITX-INGREDIENT-37FA92C59D69ITX-INGREDIENT-59D9EDDAC0B4ITX-INGREDIENT-7BA9B62B0B86ITX-INGREDIENT-9C068599E3F1ITX-INGREDIENT-9C3FBCD7CDB1ITX-INGREDIENT-E80880A67DB4ITX-INGREDIENT-F9E8A72712CB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1
Mol Wt
488.7090000000002
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O[C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])=C([C@]([H])([C@](C([H])([H])[H])(O[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@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])O[H])O[H][C@@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)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])C1(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
30
Mol Log P
5.175200000000006
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
OXVUXGFZHDKYLS-BLIWDXROSA-NOXVUXGFZHDKYLS-OUPOMSJESA-N
Ob Score
11.40411.404073311.404073;17.318489
Suppress
0
Tcm Name
半边苏紫苏臀形果; 山地香茶菜; 粗叶悬钩子; 蔷薇根
Tcm Name2
BAN BIAN SUTUN XING GUO; WU LIN ZHI; SHAN DI XIANG CHA CAI; CU YE XUAN GOU ZI; QIANG WEI GEN
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/紫苏/structure/tormentic acid.mol2/TCM_database/2003_3d_all/2463.mol2/TCM_database/2007_3d_all/06178.mol2
Reference
6, 447, 592, 595, 606, 6376, 447, 592, 595, 606, 637, 900
Num Hdonors
4
Tcm Name En
Common ElsholtziaPerilla frutescensTopeng Pygeum; Montane Rabdosia; Roughleaf Raspberry; Japanese Rose Root
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Num H Donors
4
Drug Likeness
0.382
Num Hacceptors
4
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
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@]1(C)O)C)C(=O)OC[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@]1(C)O)C)C(=O)O
Molecule Weight
488.78
Num H Acceptors
5
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
Molecular Weight
488.350
Molecular Volume
367
Molecular Weight
488.7 g/mol489
Molecule Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.8410.9280.9310.938
Quantitative Estimate Of Drug Likeness（Qed）
0.382