ITCMDBv1
IngredientID 10234

Alpha-amyin palmitate

C46H80O2

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Relationship Network

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

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Herb: 5Ingredient: 1Target: 2Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10234
Core Entity Id
14535
Source Entity Count
1
Preferred Name
Alpha-amyin palmitate
Name En
Pubchem Id
10394654
Smiles Canonical
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C( [H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([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])C1(C([H])([H])[H])C([H])([H])[H]
Molecular Formula
C46H80O2
Molecular Weight
665.1440
Inchikey
BHPGRVQWTLDDQX-IBZMRETLSA-N
Inchi
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=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]4[C@H]([C@@H](CC5)C)C)C)C)C)C
Cas Id
Ob Score
Mol Logp
14.0570
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
15
Drug Likeness
0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alpha-amyin palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-amyin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-amyrin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-amyrin palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Amyrin palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Amyrin palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
球花牛奶菜;蒙古山萝卜;天文草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU HUA NIU NAI CAI;MENG GU SHAN LUO BO;TIAN WEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIobose Condorvine ;Narrowleaf Scabious ;Paniculate Spotflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
22255-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
22255-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
??-Amyrin palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
??-Amyrin palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
A)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761338
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761338
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176284
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176284
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A7101
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A7101
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2843
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2843
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4426242
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4426242
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-3-ol, 3-hexadecanoate, (3
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-3-ol, 3-hexadecanoate, (3|A)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Amyrin palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Amyrin palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-amyrin palmitate
Role
alias
Source
TCMBank
Preferred
No
Name
α-amyrin palmitate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alpha-amyrin palmitate球花牛奶菜;蒙古山萝卜;天文草QIU HUA NIU NAI CAI;MENG GU SHAN LUO BO;TIAN WEN CAOGIobose Condorvine ;Narrowleaf Scabious ;Paniculate Spotflower22255-10-3??-Amyrin palmitateA)-AKOS040761338CHEBI:176284EX-A7101HY-N2843SCHEMBL4426242Urs-12-en-3-ol, 3-hexadecanoate, (3Urs-12-en-3-ol, 3-hexadecanoate, (3|A)-[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoateα-amyrin palmitate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015363HBIN015375
Npass
NPC286099
Tcmid
11212499530588
Tcm Id
1947619477214856970
Pub Chem
10394654131752026
Tcmbank
TCMBANKIN005829TCMBANKIN051150TCMBANKIN061067
Etcm Ingredient
alpha-Amyrin palmitate
Itcmdb Generated
ITX-INGREDIENT-639A0F196EB0ITX-INGREDIENT-9B4738C0B2D6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1
Mol Wt
665.1440000000001
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C( [H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([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])C1(C([H])([H])[H])C([H])([H])[H]CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Mol Log P
14.05699999999997
In Ch Ikey
BHPGRVQWTLDDQX-IBZMRETLSA-N
Tcm Name
球花牛奶菜;蒙古山萝卜;天文草
Tcm Name2
QIU HUA NIU NAI CAI;MENG GU SHAN LUO BO;TIAN WEN CAO
Mol2 Path
/TCM_database/2003_3d_all/411.mol2
Reference
6, 464
Num Hdonors
0
Tcm Name En
GIobose Condorvine ;Narrowleaf Scabious ;Paniculate Spotflower
Drug Likeness
0.099
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCC(=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]4[C@H]([C@@H](CC5)C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Herb Alias Names
alpha-Amyrin palmitate22255-10-3[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate??-Amyrin palmitateUrs-12-en-3-ol, 3-hexadecanoate, (3|A)-SCHEMBL4426242CHEBI:176284EX-A7101HY-N2843AKOS040761338
Molecular Weight
664.620
Molecular Weight
665.1 g/mol
Molecular Formula
C46H80O2
Molecular Formula
C46H80O2
Molecular Formula
C46H80O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.629
Quantitative Estimate Of Drug Likeness（Qed）
0.099