IngredientID 12604

Betulin-3-acetate

C32H52O3

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12604
Core Entity Id: 17179
Source Entity Count: 1
Preferred Name: Betulin-3-acetate
Name En
Pubchem Id: 479957
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)CO
Molecular Formula: C32H52O3
Molecular Weight: 484.7650
Inchikey: XUDTWJGGQFHXCR-VFUWXHBOSA-N
Inchi: InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/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)OC(=O)C)C)CO
Cas Id
Ob Score
Mol Logp: 7.5680
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.3320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Betulin-3-acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Betulin-3-acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulin-3-acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

betulin-3-acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

27570-20-3

Role

alias

Source

itcmdb_public

Preferred

Name

27570-20-3

Role

alias

Source

HERB_v2

Preferred

Name

3-Acetylbetulin

Role

alias

Source

itcmdb_public

Preferred

Name

3-Acetylbetulin

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetylbetulin

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Acetylbetulin

Role

alias

Source

HERB_v2

Preferred

Name

Betulin 3-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Betulin 3-acetate

Role

alias

Source

HERB_v2

Preferred

Name

Betulin monoacetate

Role

alias

Source

itcmdb_public

Preferred

Name

Betulin monoacetate

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1087415

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1087415

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801339991

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801339991

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL214200

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL214200

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

山人也; 悷木; 山稔叶

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN REN YE; LI MU; SHAN REN YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Downy Rosemyrtle Leaf; Tibet Lyonia; Downy RosemyrtIe Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

27570-20-33-Acetylbetulin3-O-AcetylbetulinBetulin 3-acetateBetulin monoacetateCHEMBL1087415DTXSID801339991SCHEMBL214200[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] acetate山人也; 悷木; 山稔叶SHAN REN YE; LI MU; SHAN REN YEDowny Rosemyrtle Leaf; Tibet Lyonia; Downy RosemyrtIe Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018375

Npass

NPC5280

Tcmid

2332

Pub Chem

479957

Tcmbank

TCMBANKIN013359TCMBANKIN054264

Etcm Ingredient

Betulin-3-acetate

Itcmdb Generated

ITX-INGREDIENT-A09CF524E7D7ITX-INGREDIENT-44BCF4CF96E7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1

Mol Wt

484.7650000000004

Smiles

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

Mol Log P

7.568000000000009

In Ch Ikey

XUDTWJGGQFHXCR-VFUWXHBOSA-N

Tcm Name

山人也; 悷木; 山稔叶

Tcm Name2

SHAN REN YE; LI MU; SHAN REN YE

Mol2 Path

/TCM_database/2003_3d_all/885.mol2

Reference

Num Hdonors

Tcm Name En

Downy Rosemyrtle Leaf; Tibet Lyonia; Downy RosemyrtIe Leaf

Drug Likeness

0.332

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)OC(=O)C)C)CO

Canonical Smiles

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

Herb Alias Names

27570-20-33-Acetylbetulin[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] acetateBetulin 3-acetate3-O-AcetylbetulinBetulin monoacetateSCHEMBL214200CHEMBL1087415DTXSID801339991

Molecular Weight

484.390

Molecular Weight

484.8 g/mol

Molecular Formula

C32H52O3

Molecular Formula

C32H52O3

Molecular Formula

C32H52O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.796

Quantitative Estimate Of Drug Likeness（Qed）

0.332