IngredientID 12602

Betulic acid

C30H48O3

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 6Target: 12Links: 30

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12602
Core Entity Id: 17177
Source Entity Count: 1
Preferred Name: Betulic acid
Name En
Pubchem Id: 146158790
Smiles Canonical: C(O[H])(=O)[C@@]12[C@@]([C@@]([H])(C([H])([H])C1([H])[H])C(=C([H])[H])C([H])([H])[H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H] )([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Inchi: InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
Cas Id: 472-15-1
Ob Score: 15.5246
Mol Logp: 7.0895
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.4360
Polar Surface Area: 58.0000
Molecular Volume: 349.0000
Alogp: 7.0000

Names

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

Name

Epibetulinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Α-Betulinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-epi-betulinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-epi-betulinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Betulic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Betulic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Betulinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Betulinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Betulinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Epibetulinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Epibetulinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Epibetulinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Epibetulinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Epibetulinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

α-Betulinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

枇杷叶;夏枯草;牡丹皮

Role

TCM_name

Source

TCMBank

Preferred

Name

泽兰

Role

TCM_name

Source

TCMBank

Preferred

Name

虎掌草;大枣;柬埔寨枣*;树形杜鹃;甜山竹子;喜树;酸枣仁;水流豆;具蜜金合欢;疏花缬草*;蟋蟀

Role

TCM_name

Source

TCMBank

Preferred

Name

HU ZHANG CAO;DA ZAO;JIAN PU ZHAI ZAO;SHU XING DU JUAN;TIAN SHAN ZHU ZI;XI SHU;SUAN ZAO REN;SHUI LIU DOU;JU MI JIN HE HUAN;SHU HUA JIE CAO;XI SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Brooklet Anemone;Chinese Date;Cambodia Jujube*;Treelike Rhododendron;Dulcin Garcinia*;Common Camptotheac;Spine Date Seed;Poplar-leaf Argyreia*;Honeyed Acacia;Laxflower Valeriana*;Common Camptotheac

Role

TCM_name_en

Source

TCMBank

Preferred

Name

PI PA YE;Prunella vulgaris;Paeonia suffruticosa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

ZE LAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxylup-20(29)-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxylup-20(29)-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxylup-20(29)-en-28-oic acid,(3.alpha.)

Role

alias

Source

TCMBank

Preferred

Name

3-epi-betulinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-epi-betulinic acid

Role

alias

Source

HERB_v2

Preferred

Name

38736-77-5

Role

alias

Source

HERB_v2

Preferred

Name

38736-77-5

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-Hydroxy-20(29)-lupaene-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-Hydroxy-20(29)-lupaene-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

472-15-1

Role

alias

Source

HERB_v2

Preferred

Name

472-15-1

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS-107572

Role

alias

Source

TCMBank

Preferred

Name

AKOS015903048

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015903048

Role

alias

Source

HERB_v2

Preferred

Name

Betulic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Betulic acid

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 6748

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 6748

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL519059

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL519059

Role

alias

Source

itcmdb_public

Preferred

Name

Epibetulinic acid

Role

alias

Source

HERB_v2

Preferred

Name

Epibetulinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0223

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0223

Role

alias

Source

HERB_v2

Preferred

Name

Lupatic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

Lupatic Acid

Role

alias

Source

HERB_v2

Preferred

Name

Mairin

Role

alias

Source

itcmdb_public

Preferred

Name

Mairin

Role

alias

Source

HERB_v2

Preferred

Name

NSC 113090

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 113090

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1049971

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1049971

Role

alias

Source

itcmdb_public

Preferred

Name

als-357

Role

alias

Source

itcmdb_public

Preferred

Name

als-357

Role

alias

Source

HERB_v2

Preferred

Name

betulinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

betulinic acid

Role

alias

Source

HERB_v2

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Epibetulinic AcidΑ-Betulinic Acid3-epi-betulinic acidBetulinic Acid枇杷叶;夏枯草;牡丹皮泽兰虎掌草;大枣;柬埔寨枣*;树形杜鹃;甜山竹子;喜树;酸枣仁;水流豆;具蜜金合欢;疏花缬草*;蟋蟀HU ZHANG CAO;DA ZAO;JIAN PU ZHAI ZAO;SHU XING DU JUAN;TIAN SHAN ZHU ZI;XI SHU;SUAN ZAO REN;SHUI LIU DOU;JU MI JIN HE HUAN;SHU HUA JIE CAO;XI SHUBrooklet Anemone;Chinese Date;Cambodia Jujube*;Treelike Rhododendron;Dulcin Garcinia*;Common Camptotheac;Spine Date Seed;Poplar-leaf Argyreia*;Honeyed Acacia;Laxflower Valeriana*;Common CamptotheacPI PA YE;Prunella vulgaris;Paeonia suffruticosaZE LAN(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid3-Hydroxylup-20(29)-en-28-oic acid3-Hydroxylup-20(29)-en-28-oic acid,(3.alpha.)38736-77-53beta-Hydroxy-20(29)-lupaene-28-oic acid472-15-1AIDS-107572AKOS015903048CCRIS 6748CHEMBL519059HY-N0223Lupatic AcidMairinNSC 113090SCHEMBL1049971als-3578.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinal2.活血调经药(11-11)3.止咳平喘药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

472-15-1

Hit

C1180

Herb

HBIN009779HBIN018373HBIN018379HBIN025270

Npass

NPC264317NPC277400NPC294438

Tcmid

2334244812485834384

Tcmsp

MOL000211MOL001310MOL012811

Sym Map

SMIT02155SMIT02321SMIT02567SMIT02858SMIT03753SMIT13541SMIT27572

Tcm Id

62286231

Pub Chem

14615879023712697521148571164971

Tcmbank

TCMBANKIN004943TCMBANKIN005059TCMBANKIN040834TCMBANKIN050675TCMBANKIN057837

Drug Bank

DB12480

Etcm Ingredient

Betulic acidBetulinic acidEpibetulinic acidbetulicacidbetulinicacid

Itcmdb Generated

ITX-INGREDIENT-0DF443BCD38FITX-INGREDIENT-0F7AE76A22F5ITX-INGREDIENT-2570C636E2F7ITX-INGREDIENT-39C46B410F3FITX-INGREDIENT-40C460682C7BITX-INGREDIENT-626EC1B6A6E9ITX-INGREDIENT-8BAC07252138ITX-INGREDIENT-BE7BE16C2448ITX-INGREDIENT-CAC34BA4F9E8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

Mol Wt

456.7110000000003

Smiles

C(O[H])(=O)[C@@]12[C@@]([C@@]([H])(C([H])([H])C1([H])[H])C(=C([H])[H])C([H])([H])[H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H] )([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[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])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(C([H])([H])[H])=C([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])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)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]CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O

37 Flag

C Count

Mol Log P

7.089500000000008

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

QGJZLNKBHJESQX-FZFNOLFKSA-NQGJZLNKBHJESQX-ULZDWRHHSA-N

Ob Score

15.5245850215.66215.6624609115.66246155.377

Suppress

Tcm Name

枇杷叶;夏枯草;牡丹皮泽兰虎掌草;大枣;柬埔寨枣*;树形杜鹃;甜山竹子;喜树;酸枣仁;水流豆;具蜜金合欢;疏花缬草*;蟋蟀

Tcm Name2

HU ZHANG CAO;DA ZAO;JIAN PU ZHAI ZAO;SHU XING DU JUAN;TIAN SHAN ZHU ZI;XI SHU;SUAN ZAO REN;SHUI LIU DOU;JU MI JIN HE HUAN;SHU HUA JIE CAO;XI SHU

Mol2 Path

/TCM_database/2003_3d_all/887.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/泽兰/structure/betulinic acid.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/betulinic acid.mol2

Reference

2, 453, 531, 591, 610, 658, 660, 2091, 3806, 4721, 4986, 5038, 5319, 5479, 5508

Num Hdonors

Tcm Name En

Brooklet Anemone;Chinese Date;Cambodia Jujube*;Treelike Rhododendron;Dulcin Garcinia*;Common Camptotheac;Spine Date Seed;Poplar-leaf Argyreia*;Honeyed Acacia;Laxflower Valeriana*;Common CamptotheacPI PA YE;Prunella vulgaris;Paeonia suffruticosaZE LAN

Level1 Name

8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)

Level2 Name

2.活血调经药(11-11)3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.436

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinal

Level2 Name En

blood-activating menstruationregulating medicinalcough-suppressing and panting-calming medicinal

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O

Molecule Weight

455.82456.78

Num H Acceptors

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O

Herb Alias Names

Epibetulinic acid38736-77-5(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid3-epi-betulinicacidCHEMBL519059SCHEMBL1049971HY-N0223AKOS015903048

Molecular Weight

456.360470.380

Molecular Volume

349352

Molecular Weight

456.7457

Molecule Formula

C30H48O3

Molecular Formula

C30H48O3C31H50O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Num Rotatable Bonds

Link Ingredient Id

2155.02321.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.6380.8140.9210.940

Quantitative Estimate Of Drug Likeness（Qed）

0.4150.436