Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 8Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21782
- Core Entity Id
- 27397
- Source Entity Count
- 1
- Preferred Name
- Hydroxyisovalerylshikonin
- Name En
- Pubchem Id
- 129670379
- Smiles Canonical
- CC(C)CC(=O)C1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)O)C(CC=C(C)C)O
- Molecular Formula
- C21H26O7
- Molecular Weight
- 390.4320
- Inchikey
- VGDMQAZBXHUCBQ-AZOSJMHDSA-N
- Inchi
- InChI=1S/C21H26O7/c1-10(2)5-8-15(25)21(20(28)18(26)11(3)4)9-14(24)16-12(22)6-7-13(23)17(16)19(21)27/h5-7,11,15,18,22-23,25-26H,8-9H2,1-4H3/t15-,18?,21?/m1/s1
- Isomeric Smiles
- CC(C)C(C(=O)C1(CC(=O)C2=C(C=CC(=C2C1=O)O)O)[C@@H](CC=C(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1565
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxyisovalerylshikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyisovalerylshikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroxyisovalerylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Hydroxyisovalerylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-Hydroxyisovalerylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
新藏假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIN ZANG JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sinkiang-Tibet Arnebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-hydroxyisovalerylshikonin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Β-Hydroxyisovalerylshikonin新藏假紫草XIN ZANG JIA ZI CAOSinkiang-Tibet Arnebiabeta-hydroxyisovalerylshikonin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029726
Tcm Id
3646
Pub Chem
129670379129704063
Tcmbank
TCMBANKIN028981TCMBANKIN043330
Etcm Ingredient
β-Hydroxyisovalerylshikonin
Itcmdb Generated
ITX-INGREDIENT-BD9C7E55CEBE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H26O7/c1-10(2)5-8-15(25)21(20(28)18(26)11(3)4)9-14(24)16-12(22)6-7-13(23)17(16)19(21)27/h5-7,11,15,18,22-23,25-26H,8-9H2,1-4H3/t15-,18?,21?/m1/s1
Mol Wt
390.4320000000001
Smiles
CC(C)CC(=O)C1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)O)C(CC=C(C)C)O
Mol Log P
2.156500000000001
Version
v1,v2
In Ch Ikey
VGDMQAZBXHUCBQ-AZOSJMHDSA-N
Suppress
0
Tcm Name
新藏假紫草
Tcm Name2
XIN ZANG JIA ZI CAO
Mol2 Path
/TCM_database/2007_3d_all/10266.mol2
Reference
2, 660, 5508
Num Hdonors
4
Tcm Name En
Sinkiang-Tibet Arnebia
Drug Likeness
0.332
Num Hacceptors
7
Isomeric Smiles
CC(C)C(C(=O)C1(CC(=O)C2=C(C=CC(=C2C1=O)O)O)[C@@H](CC=C(C)C)O)O
Canonical Smiles
CC(C)C(C(=O)C1(CC(=O)C2=C(C=CC(=C2C1=O)O)O)C(CC=C(C)C)O)O
Molecular Weight
388.150
Molecular Weight
388.4 g/mol390.4 g/mol
Molecule Formula
C21H24O7
Molecular Formula
C21H24O7
Molecular Formula
C21H26O7
Molecular Formula
C21H26O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.313
Quantitative Estimate Of Drug Likeness（Qed）
0.229