ITCMDBv1
IngredientID 12312

Beta-amyrin acetate

C32H52O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12312
Core Entity Id
16854
Source Entity Count
1
Preferred Name
Beta-amyrin acetate
Name En
Pubchem Id
13019938
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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])OC(C([H])([H])[H])=O
Molecular Formula
C32H52O2
Molecular Weight
468.7660
Inchikey
UMRPOGLIBDXFNK-ZYGITSNFSA-N
Inchi
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
Cas Id
1616-93-9
Ob Score
9.1070
Mol Logp
8.7397
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.2840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
O-Acetyl-Beta-Amyrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Amyrin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-amyrin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-amyrin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-Acetyl-Beta-Amyrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-Acetyl-beta-amyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
O-acetyl-beta-amyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-acetyl-beta-amyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Amyrin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Amyrin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地梢瓜; 香加皮; 大蓟; 薜荔; 梧桐叶; 芦竹根; 茯苓; 灰苞蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SHAO GUA; XIANG JIA PI; DA JI II; BI LI; WU TONG YE; LU ZHU GEN; FU LING; HUI BAO HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BastardtoadfIaxIike SwaIIowwort; Chinese SiIkvine Root-bark; Japanese Thistle; CIimbing Fig; Phoenix Tree Leaf; Giantreed Rhizome; Indian Bread; Roxburgh Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1616-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1616-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Acetyl-beta-amyrin
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-Acetyl-beta-amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Acetyl-beta-amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
AM1H7102OC
Role
alias
Source
itcmdb_public
Preferred
No
Name
AM1H7102OC
Role
alias
Source
HERB_v2
Preferred
No
Name
AMYRIN, ACETATE, B-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMYRIN, ACETATE, B-
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-Amyrinacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germanicol 3-Acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Germanicol 3-Acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 403166
Role
alias
Source
TCMBank
Preferred
No
Name
O-Acetyl-beta-amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Acetyl-beta-amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-3-ol, acetate, (3beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-en-3beta-ol, acetate (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-AM1H7102OC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AM1H7102OC
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Amyrenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Amyrenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Amyrenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrin acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

O-Acetyl-Beta-Amyrin地梢瓜; 香加皮; 大蓟; 薜荔; 梧桐叶; 芦竹根; 茯苓; 灰苞蒿DI SHAO GUA; XIANG JIA PI; DA JI II; BI LI; WU TONG YE; LU ZHU GEN; FU LING; HUI BAO HAOBastardtoadfIaxIike SwaIIowwort; Chinese SiIkvine Root-bark; Japanese Thistle; CIimbing Fig; Phoenix Tree Leaf; Giantreed Rhizome; Indian Bread; Roxburgh Wormwood1616-93-93-O-Acetyl-beta-amyrinAM1H7102OCAMYRIN, ACETATE, B-Beta-AmyrinacetateGermanicol 3-AcetateNSC 403166Olean-12-en-3-ol, acetate, (3beta)- (9CI)Olean-12-en-3beta-ol, acetate (8CI)UNII-AM1H7102OC[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ethanoateacetic acid [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] esterbeta-Amyrenyl acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
1616-93-9
Herb
HBIN017968HBIN037621
Npass
NPC195334NPC76219
Tcmid
11122476035909
Tcmsp
MOL000286MOL000362MOL003344
Sym Map
SMIT00395SMIT02281SMIT02977
Tcm Id
6322
Pub Chem
130199381547016803455105318302670852792156
Tcmbank
TCMBANKIN030171TCMBANKIN055073
Etcm Ingredient
beta-Amyrin acetate
Itcmdb Generated
ITX-INGREDIENT-B37A3F487EF6ITX-INGREDIENT-FBBEDB3C443D

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1
Mol Wt
468.7660000000004
Cas Id
1616-93-9
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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])OC(C([H])([H])[H])=OCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Mol Log P
8.739700000000004
Version
v1,v2
In Ch Ikey
UMRPOGLIBDXFNK-ZYGITSNFSA-N
Ob Score
9.1079.4149.4140608259.414061
Suppress
0
Tcm Name
地梢瓜; 香加皮; 大蓟; 薜荔; 梧桐叶; 芦竹根; 茯苓; 灰苞蒿
Tcm Name2
DI SHAO GUA; XIANG JIA PI; DA JI II; BI LI; WU TONG YE; LU ZHU GEN; FU LING; HUI BAO HAO
Mol2 Path
/TCM_database/2003_3d_all/404.mol2
Reference
6, 236, 503, 536
Num Hdonors
0
Tcm Name En
BastardtoadfIaxIike SwaIIowwort; Chinese SiIkvine Root-bark; Japanese Thistle; CIimbing Fig; Phoenix Tree Leaf; Giantreed Rhizome; Indian Bread; Roxburgh Wormwood
Drug Likeness
0.284
Num Hacceptors
2
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
Molecule Weight
468.84
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Herb Alias Names
1616-93-9Beta-Amyrinacetatebeta-Amyrenyl acetateGermanicol 3-AcetateO-Acetyl-beta-amyrin3-O-Acetyl-beta-amyrinUNII-AM1H7102OCAMYRIN, ACETATE, B-AM1H7102OC
Molecular Weight
468.400
Molecular Weight
468.75
Molecule Formula
C32H52O2
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.284