IngredientID 2043

2-hydroxy ursolicacid

C30H48O4

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: 2043
Core Entity Id: 5460
Source Entity Count: 1
Preferred Name: 2-hydroxy ursolicacid
Name En
Pubchem Id: 92472178
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1C)C)C(=O)O
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: HFGSQOYIOKBQOW-LFSPCLDBSA-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: 17.6567
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: 358.0000
Alogp: 6.0000

Names

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

Name

2-Hydroxy Ursolicacid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-hydroxy ursolicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-hydroxy ursolicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-hydroxy ursolicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2Α-Hydroxyursolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2α-hydroxyursolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2alpha-hydroxy-ursolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha-hydroxyursolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

丹蔘(鼠尾草);凌霄花

Role

TCM_name

Source

TCMBank

Preferred

Name

苎麻根

Role

TCM_name

Source

TCMBank

Preferred

Name

Radix Boehmeriae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Salvia spp;Campsis grandiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

corosolic acid

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

枇杷叶; 伊朗青兰; 粗叶悬钩子; 五灵脂; 三叶鼠尾草; 红筷子

Role

TCM_name

Source

TCMBank

Preferred

Name

HONG KUAI ZI; YI LANG QING LAN; CU YE XUAN GOU ZI; SAN YE SHU WEI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

PI PA YE; Iran Dragonhead*; Roughleaf Raspberry ; Wu Ling Zhi; Threeleaf Sage; Willowherb (Firewood)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34); 8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2Α-Hydroxyursolic Acid2alpha-hydroxy-ursolic acid2alpha-hydroxyursolic acid丹蔘(鼠尾草);凌霄花苎麻根Radix BoehmeriaeSalvia spp;Campsis grandifloracorosolic acid7.止血药(25-26)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalhemostatic medicinal1.凉血止血药(8-9)2.活血调经药(11-11)blood-activating menstruationregulating medicinalblood-cooling hemostatic medicinal枇杷叶; 伊朗青兰; 粗叶悬钩子; 五灵脂; 三叶鼠尾草; 红筷子HONG KUAI ZI; YI LANG QING LAN; CU YE XUAN GOU ZI; SAN YE SHU WEI CAOPI PA YE; Iran Dragonhead*; Roughleaf Raspberry ; Wu Ling Zhi; Threeleaf Sage; Willowherb (Firewood)9.化痰止咳平喘药(34-34); 8.活血化瘀药(33-33)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005833HBIN005834HBIN005302

Npass

NPC240187

Tcmid

37053

Tcmsp

MOL007246MOL010601MOL012970

Sym Map

SMIT08718SMIT11622

Pub Chem

92472178

Tcmbank

TCMBANKIN021771TCMBANKIN021926TCMBANKIN060526TCMBANKIN057719TCMBANKIN057772TCMBANKIN057838

Etcm Ingredient

2α-hydroxyursolic acid2alpha-hydroxyursolic acid

Itcmdb Generated

ITX-INGREDIENT-246B9152F1D9ITX-INGREDIENT-027E60C0EB10ITX-INGREDIENT-9C3C52454312ITX-INGREDIENT-FD9487D7862CITX-INGREDIENT-CC8299E0F597

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

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

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1C)C)C(=O)O

37 Flag

C Count

Mol Log P

6.060300000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HFGSQOYIOKBQOW-LFSPCLDBSA-N

Ob Score

17.6567187817.65671917.65722.79449631

Suppress

Tcm Name

丹蔘(鼠尾草);凌霄花苎麻根

Tcm Name2

HONG KUAI ZI; YI LANG QING LAN; CU YE XUAN GOU ZI; SAN YE SHU WEI CAO

Mol2 Path

/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/苎麻根/Structures/2alpha-hydroxyursolic acid.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/2alpha-hydroxyursolic acid.mol2

Reference

420

Num Hdonors

Tcm Name En

Radix BoehmeriaeSalvia spp;Campsis grandiflora

Level1 Name

7.止血药(25-26)8.活血化瘀药(33-33)

Level2 Name

1.凉血止血药(8-9)2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.405

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinalhemostatic medicinal

Level2 Name En

blood-activating menstruationregulating medicinalblood-cooling hemostatic 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

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O

Molecular Weight

472.360

Molecular Volume

358359

Molecular Weight

472.78

Molecular Formula

C30H48O4

Molecular Formula

C30H48O5

Molecular Formula

C30H48O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.828

Quantitative Estimate Of Drug Likeness（Qed）

0.405