Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12315
- Core Entity Id
- 16858
- Source Entity Count
- 1
- Preferred Name
- Beta-amyrin myristate
- Name En
- Pubchem Id
- 5318351
- Smiles Canonical
- CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
- Molecular Formula
- C44H76O2
- Molecular Weight
- 637.0900
- Inchikey
- JGPNHWXFARTMFM-VAXBLTNYSA-N
- Inchi
- InChI=1S/C44H76O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(45)46-37-25-26-42(7)35(40(37,4)5)24-27-44(9)36(42)23-22-33-34-32-39(2,3)28-29-41(34,6)30-31-43(33,44)8/h22,34-37H,10-21,23-32H2,1-9H3/t34?,35?,36?,37-,41+,42-,43?,44+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.4209
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-amyrin myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-amyrin myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Amyrin myristate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-amyrin myristate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-amyrin myristate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β-amyrin myristate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017971
Tcmid
112030587
Pub Chem
5318351
Tcmbank
TCMBANKIN042090
Etcm Ingredient
beta-Amyrin myristate
Itcmdb Generated
ITX-INGREDIENT-79B46AD464C9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H76O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(45)46-37-25-26-42(7)35(40(37,4)5)24-27-44(9)36(42)23-22-33-34-32-39(2,3)28-29-41(34,6)30-31-43(33,44)8/h22,34-37H,10-21,23-32H2,1-9H3/t34?,35?,36?,37-,41+,42-,43?,44+/m0/s1
Mol Wt
637.0900000000001
Smiles
CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Mol Log P
13.42089999999997
In Ch Ikey
JGPNHWXFARTMFM-VAXBLTNYSA-N
Mol2 Path
/TCM_database/2003_3d_all/410.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.114
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Molecular Weight
636.580
Molecular Formula
C44H76O2
Molecular Formula
C44H76O2
Molecular Formula
C44H76O2
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.114