Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10402
- Core Entity Id
- 14723
- Source Entity Count
- 1
- Preferred Name
- Alpha-methyl-n-butylshikonin
- Name En
- Pubchem Id
- 129704127
- Smiles Canonical
- CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- KSMHEQVLYHYYNO-PCIUKOCSSA-N
- Inchi
- InChI=1S/C21H28O5/c1-5-6-11-21(16(24)10-7-12(2)3)13(4)19(25)17-14(22)8-9-15(23)18(17)20(21)26/h7-9,13,16,22-24H,5-6,10-11H2,1-4H3/t13?,16-,21?/m1/s1
- Isomeric Smiles
- CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)[C@@H](CC=C(C)C)O
- Cas Id
- Ob Score
- 6.3390
- Mol Logp
- 4.0067
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Methyl-N-Butylshikonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Methyl-N-Butylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-methyl-n-butylshikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-methyl-n-butylshikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-methyl-n-butylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-methyl-n-butylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015606
Tcmsp
MOL007737
Sym Map
SMIT09116
Pub Chem
129704127139246677
Tcmbank
TCMBANKIN032964
Etcm Ingredient
alpha-methyl-n-butylshikonin
Itcmdb Generated
ITX-INGREDIENT-A71FEEA9E5F9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H28O5/c1-5-6-11-21(16(24)10-7-12(2)3)13(4)19(25)17-14(22)8-9-15(23)18(17)20(21)26/h7-9,13,16,22-24H,5-6,10-11H2,1-4H3/t13?,16-,21?/m1/s1
Mol Wt
360.4500000000001
Smiles
CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O
Mol Log P
4.006700000000005
Version
v1,v2
In Ch Ikey
KSMHEQVLYHYYNO-PCIUKOCSSA-N
Ob Score
6.3396.3390916.3390912
Suppress
0
Num Hdonors
3
Drug Likeness
0.526
Num Hacceptors
5
Isomeric Smiles
CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)[C@@H](CC=C(C)C)O
Molecule Weight
372.45
Canonical Smiles
CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O
Molecular Weight
372.160
Molecular Weight
360.4 g/mol
Molecular Formula
C21H24O6
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.661
Quantitative Estimate Of Drug Likeness（Qed）
0.265