Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10243
- Core Entity Id
- 14544
- Source Entity Count
- 1
- Preferred Name
- Alpha-amyrin laurate
- Name En
- Pubchem Id
- 5318312
- Smiles Canonical
- 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(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
- Molecular Formula
- C43H74O2
- Molecular Weight
- 623.0630
- Inchikey
- FWEBECCQDBMOPA-JVFKCNAMSA-N
- Inchi
- InChI=1S/C43H74O2/c1-11-12-13-14-15-16-17-18-19-20-36(44)45-35-24-26-42(9)34-22-21-33-37-32(3)31(2)23-25-39(37,6)27-28-40(33,7)41(34,8)29-30-43(42,10)38(35,4)5/h21,31-32,34-35,37H,11-20,22-30H2,1-10H3/t31?,32-,34?,35-,37?,39+,40?,41+,42+,43?/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5[C@H](C(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 12.8867
- 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
Alpha-amyrin laurate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-amyrin laurate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Amyrin laurate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Amyrin laurate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
天文草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN WEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculate Spotflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
α-amyrin laurate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天文草TIAN WEN CAOPaniculate Spotflowerα-amyrin laurate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015372
Tcmid
111530582
Pub Chem
5318312
Tcmbank
TCMBANKIN038061
Etcm Ingredient
alpha-Amyrin laurate
Itcmdb Generated
ITX-INGREDIENT-79D7448B00C7
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)45-35-24-26-42(9)34-22-21-33-37-32(3)31(2)23-25-39(37,6)27-28-40(33,7)41(34,8)29-30-43(42,10)38(35,4)5/h21,31-32,34-35,37H,11-20,22-30H2,1-10H3/t31?,32-,34?,35-,37?,39+,40?,41+,42+,43?/m0/s1
Mol Wt
623.0630000000002
Smiles
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(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
Mol Log P
12.88669999999998
In Ch Ikey
FWEBECCQDBMOPA-JVFKCNAMSA-N
Tcm Name
天文草
Tcm Name2
TIAN WEN CAO
Mol2 Path
/TCM_database/2003_3d_all/405.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Paniculate Spotflower
Drug Likeness
0.13
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5[C@H](C(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCC(=O)OC1CCC2(C3CC=C4C5C(C(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)
0.690
Quantitative Estimate Of Drug Likeness（Qed）
0.130