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
- 12313
- Core Entity Id
- 16856
- Source Entity Count
- 1
- Preferred Name
- Beta-amyrin laurate
- Name En
- Pubchem Id
- 5318316
- Smiles Canonical
- CCCCCCCCCCCC(=O)OC1CCC2(C3CC=C4C5CC(CCC5(CCC4(C3(CCC2(C1(C)C)C)C)C)C)(C)C)C
- Molecular Formula
- C43H74O2
- Molecular Weight
- 623.0630
- Inchikey
- SEGPUCASDXYVGZ-SRHMHJQESA-N
- Inchi
- InChI=1S/C43H74O2/c1-11-12-13-14-15-16-17-18-19-20-36(44)45-35-23-24-42(9)34-22-21-32-33-31-37(2,3)25-26-39(33,6)27-28-40(32,7)41(34,8)29-30-43(42,10)38(35,4)5/h21,33-35H,11-20,22-31H2,1-10H3/t33?,34?,35-,39+,40?,41+,42+,43?/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5CC(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.0308
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-amyrin laurate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-amyrin laurate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Amyrin laurate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-amyrin laurate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-amyrin laurate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β-amyrin laurate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017969
Tcmid
111630583
Pub Chem
5318316
Tcmbank
TCMBANKIN043546
Etcm Ingredient
beta-Amyrin laurate
Itcmdb Generated
ITX-INGREDIENT-A98CF58A9B65
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H74O2/c1-11-12-13-14-15-16-17-18-19-20-36(44)45-35-23-24-42(9)34-22-21-32-33-31-37(2,3)25-26-39(33,6)27-28-40(32,7)41(34,8)29-30-43(42,10)38(35,4)5/h21,33-35H,11-20,22-31H2,1-10H3/t33?,34?,35-,39+,40?,41+,42+,43?/m0/s1
Mol Wt
623.0630000000002
Smiles
CCCCCCCCCCCC(=O)OC1CCC2(C3CC=C4C5CC(CCC5(CCC4(C3(CCC2(C1(C)C)C)C)C)C)(C)C)C
Mol Log P
13.03079999999998
In Ch Ikey
SEGPUCASDXYVGZ-SRHMHJQESA-N
Mol2 Path
/TCM_database/2003_3d_all/406.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.13
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5CC(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)(C)C)C
Canonical Smiles
CCCCCCCCCCCC(=O)OC1CCC2(C3CC=C4C5CC(CCC5(CCC4(C3(CCC2(C1(C)C)C)C)C)C)(C)C)C
Molecular Weight
622.570
Molecular Formula
C43H74O2
Molecular Formula
C43H74O2
Molecular Formula
C43H74O2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.130