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
- 10245
- Core Entity Id
- 14546
- Source Entity Count
- 1
- Preferred Name
- Alpha-amyrin myristate
- Name En
- Pubchem Id
- 5318340
- Smiles Canonical
- 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
- C44H76O2
- Molecular Weight
- 637.0900
- Inchikey
- RSYAHDDVEPGCNX-FOUZOOOSSA-N
- Inchi
- InChI=1S/C44H76O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(45)46-37-26-28-42(7)35(40(37,4)5)25-29-44(9)36(42)23-22-34-39-33(3)32(2)24-27-41(39,6)30-31-43(34,44)8/h22,32-33,35-37,39H,10-21,23-31H2,1-9H3/t32?,33-,35?,36?,37-,39?,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(C4[C@H](C(CC5)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.2768
- 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
Alpha-amyrin myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-amyrin myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Amyrin myristate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Amyrin myristate
Role
preferred
Source
TCMBank
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 myristate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天文草TIAN WEN CAOPaniculate Spotflowerα-amyrin myristate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015374
Tcmid
111930586
Pub Chem
5318340
Tcmbank
TCMBANKIN041827
Etcm Ingredient
alpha-Amyrin myristate
Itcmdb Generated
ITX-INGREDIENT-2DB8D686CCCB
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)46-37-26-28-42(7)35(40(37,4)5)25-29-44(9)36(42)23-22-34-39-33(3)32(2)24-27-41(39,6)30-31-43(34,44)8/h22,32-33,35-37,39H,10-21,23-31H2,1-9H3/t32?,33-,35?,36?,37-,39?,41+,42-,43?,44+/m0/s1
Mol Wt
637.0900000000001
Smiles
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]
Mol Log P
13.27679999999998
In Ch Ikey
RSYAHDDVEPGCNX-FOUZOOOSSA-N
Tcm Name
天文草
Tcm Name2
TIAN WEN CAO
Mol2 Path
/TCM_database/2003_3d_all/409.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Paniculate Spotflower
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(C4[C@H](C(CC5)C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(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)
0.771
Quantitative Estimate Of Drug Likeness（Qed）
0.114