Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10240
- Core Entity Id
- 14541
- Source Entity Count
- 1
- Preferred Name
- Alpha-amyrin acetate
- Name En
- Pubchem Id
- 13019930
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
- Molecular Formula
- C32H52O2
- Molecular Weight
- 468.7660
- Inchikey
- UDXDFWBZZQHDRO-NSTYLNEOSA-N
- Inchi
- InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/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(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
- Cas Id
- 863-76-3
- Ob Score
- 8.8286
- Mol Logp
- 8.5956
- 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
Alpha-Amyrin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-amyrin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-amyrin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-amyrin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-amyrin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.ALPHA.-ACETYLAMYRIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
.ALPHA.-ACETYLAMYRIN
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Amyrenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Amyrin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Amyrin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
266N1630AL
Role
alias
Source
HERB_v2
Preferred
No
Name
266N1630AL
Role
alias
Source
itcmdb_public
Preferred
No
Name
863-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
863-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyrin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyrin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 160881
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 160881
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-266N1630AL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-266N1630AL
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Amyrenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Amyrin acetate
Role
alias
Source
TCMBank
Preferred
No
Name
α-amyrin acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.ALPHA.-ACETYLAMYRIN.alpha.-Amyrenyl acetate.alpha.-Amyrin acetate266N1630AL863-76-3Amyrin acetateNSC 160881UNII-266N1630ALalpha-Amyrenyl acetateα-amyrin acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
863-76-3
Herb
HBIN015369
Npass
NPC290495
Tcmid
111123105
Tcmsp
MOL000521MOL005662MOL006696
Sym Map
SMIT00409SMIT00656
Tcm Id
112311123216287
Pub Chem
130199301461599902937547159715292842
Tcmbank
TCMBANKIN012091
Etcm Ingredient
alpha-amyrin acetate
Itcmdb Generated
ITX-INGREDIENT-FF836D85E590
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1
Mol Wt
468.7660000000002
Cas Id
863-76-3
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
Mol Log P
8.595600000000006
Version
v1,v2
In Ch Ikey
UDXDFWBZZQHDRO-NSTYLNEOSA-N
Ob Score
8.8285625848.8285638.829
Suppress
0
Num Hdonors
0
Drug Likeness
0.284
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
Molecule Weight
426.8
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
Herb Alias Names
863-76-3Amyrin acetatealpha-Amyrenyl acetateUNII-266N1630AL.alpha.-Amyrin acetate.alpha.-Amyrenyl acetate266N1630ALNSC 160881.ALPHA.-ACETYLAMYRIN
Molecular Weight
426.390
Molecular Weight
468.75
Molecule Formula
C32H52O2
Molecular Formula
C30H50O
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.389