IngredientID 26168

Methyl betulinate

C31H50O3

Relationship Network

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Herb: 8Ingredient: 1Target: 4Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26168
Core Entity Id: 32277
Source Entity Count: 1
Preferred Name: Methyl betulinate
Name En
Pubchem Id: 423298
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC
Molecular Formula: C31H50O3
Molecular Weight: 470.7380
Inchikey: XNZIMRUZBOZIBC-JVRMVBBZSA-N
Inchi: InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/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)OC
Cas Id
Ob Score: 16.8054
Mol Logp: 7.1779
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3430
Polar Surface Area: 47.0000
Molecular Volume: 365.0000
Alogp: 7.0000

Names

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

Name

Methyl Betulinate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl betulinate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyl betulinate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl betulinate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

methyl betulinate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

2259-06-5

Role

alias

Source

HERB_v2

Preferred

Name

2259-06-5

Role

alias

Source

TCMBank

Preferred

Name

2259-06-5

Role

alias

Source

itcmdb_public

Preferred

Name

28-O-Methylbetulinic Acid

Role

alias

Source

TCMBank

Preferred

Name

AC1L9NI6

Role

alias

Source

TCMBank

Preferred

Name

AIDS014854

Role

alias

Source

TCMBank

Preferred

Name

Betulinic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL295602

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL295602

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 218-857-6

Role

alias

Source

TCMBank

Preferred

Name

Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-

Role

alias

Source

TCMBank

Preferred

Name

Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy-, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

Lup-20(29)-en-28-oic acid, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

Lup-20(29)-en-28-oic acid, methyl ester, (3.beta.)-

Role

alias

Source

TCMBank

Preferred

Name

Methyl 3-hydroxylup-20(29)-en-28-oate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 3-hydroxylup-20(29)-en-28-oate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 3-hydroxylup-20(29)-en-28-oate #

Role

alias

Source

TCMBank

Preferred

Name

Methyl betulate

Role

alias

Source

TCMBank

Preferred

Name

Methyl betulinate

Role

alias

Source

TCMBank

Preferred

Name

NSC-152532

Role

alias

Source

TCMBank

Preferred

Name

NSC152532

Role

alias

Source

itcmdb_public

Preferred

Name

NSC152532

Role

alias

Source

HERB_v2

Preferred

Name

XNZIMRUZBOZIBC-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

betulinate, Methyl

Role

alias

Source

itcmdb_public

Preferred

Name

betulinate, Methyl

Role

alias

Source

HERB_v2

Preferred

Name

betulinic acid methylester

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,3aS,5aR,5bR,7aR,9S,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-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,3aS,5aR,5bR,7aR,9S,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-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl 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-carboxylate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate2259-06-528-O-Methylbetulinic AcidAC1L9NI6AIDS014854Betulinic acid methyl esterCHEMBL295602EINECS 218-857-6Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy-, methyl esterLup-20(29)-en-28-oic acid, methyl esterLup-20(29)-en-28-oic acid, methyl ester, (3.beta.)-Methyl 3-hydroxylup-20(29)-en-28-oateMethyl 3-hydroxylup-20(29)-en-28-oate #Methyl betulateNSC-152532NSC152532XNZIMRUZBOZIBC-UHFFFAOYSA-Nbetulinate, Methylbetulinic acid methylestermethyl (1R,3aS,5aR,5bR,7aR,9S,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-carboxylatemethyl 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-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

2259-06-5

Herb

HBIN035117

Npass

NPC311666

Tcmid

1415123954

Tcmsp

MOL010820

Sym Map

SMIT01958SMIT02508SMIT11805

Tcm Id

2734

Pub Chem

42329873493

Tcmbank

TCMBANKIN039034

Etcm Ingredient

Methyl betulinate

Itcmdb Generated

ITX-INGREDIENT-F423A4595128

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1

Mol Wt

470.7380000000003

Smiles

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

37 Flag

C Count

Mol Log P

7.177900000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XNZIMRUZBOZIBC-JVRMVBBZSA-N

Ob Score

16.80544435

Suppress

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/methyl betulinate.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.343

Num Hacceptors

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)OC

Molecule Weight

470.81

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

Betulinic acid methyl ester2259-06-5betulinic acid methylesterCHEMBL295602methyl (1R,3aS,5aR,5bR,7aR,9S,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-carboxylateNSC152532betulinate, Methyl(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylateMethyl 3-hydroxylup-20(29)-en-28-oate

Molecular Weight

470.380

Molecular Volume

365

Molecular Weight

470.7 g/mol

Molecule Formula

C31H50O3

Molecular Formula

C31H50O3

Molecular Formula

C31H50O3

Molecular Formula

C31H50O3

Num Rotatable Bonds

Link Ingredient Id

1958.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.818

Quantitative Estimate Of Drug Likeness（Qed）

0.343