Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22454
- Core Entity Id
- 28143
- Source Entity Count
- 1
- Preferred Name
- Isobutyryl shikonin
- Name En
- Pubchem Id
- 479500
- Smiles Canonical
- CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- BVRYLTBIGIAADD-MRXNPFEDSA-N
- Inchi
- InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
- Isomeric Smiles
- CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Cas Id
- Ob Score
- 6.4810
- Mol Logp
- 3.3273
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isobutyryl Shikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobutyryl shikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobutyryl shikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobutyryl shikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isobutyryl shikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R)-1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL 2-METHYLPROPANOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(1r)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylpropanoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylpropionic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
52438-12-7
Role
alias
Source
TCMBank
Preferred
No
Name
52438-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
52438-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35024
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35024
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LA0S8
Role
alias
Source
TCMBank
Preferred
No
Name
C-56533
Role
alias
Source
TCMBank
Preferred
No
Name
C17414
Role
alias
Source
TCMBank
Preferred
No
Name
CCA43812
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCA43812
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81070
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5J8655
Role
alias
Source
TCMBank
Preferred
No
Name
DA-54402
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54402
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901316067
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901316067
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0770577
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutylshikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutylshikonin
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutylshikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyrylshikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyrylshikonin
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyrylshikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00144512
Role
alias
Source
TCMBank
Preferred
No
Name
MS-25632
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25632
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3298557
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3298557
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3298557
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1702730
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL 2-METHYLPROPANOATE(1r)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylpropanoate2-methylpropanoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester2-methylpropionic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester52438-12-7AC-35024AC1LA0S8C-56533C17414CCA43812CHEBI:81070CTK5J8655DA-54402DTXSID901316067FT-0770577IsobutylshikoninIsobutyrylshikoninMFCD00144512MS-25632SCHEMBL3298557ZINC1702730[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-methylpropanoate[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030539
Npass
NPC241349
Tcmid
1129723106
Tcmsp
MOL003616MOL007740
Sym Map
SMIT05661SMIT09119SMIT16005SMIT18306
Tcm Id
3510
Pub Chem
479500
Tcmbank
TCMBANKIN004890
Etcm Ingredient
Isobutyryl shikonin
Itcmdb Generated
ITX-INGREDIENT-F5B972BACDAF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
Mol Wt
358.39
Smiles
CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Mol Log P
3.327300000000003
Version
v1,v2
In Ch Ikey
BVRYLTBIGIAADD-MRXNPFEDSA-N
Ob Score
6.480999686.481
Suppress
1
Num Hdonors
2
Drug Likeness
0.476
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Molecule Weight
358.42
Canonical Smiles
CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Herb Alias Names
IsobutyrylshikoninIsobutylshikonin52438-12-7[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoateSCHEMBL3298557DTXSID901316067CCA43812AC-35024DA-54402MS-25632
Molecular Weight
358.140
Molecular Weight
358.4 g/mol
Molecule Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
5
Link Ingredient Id
5661.0
Fda Maximum Daily Dose (Fdamdd)
0.844
Quantitative Estimate Of Drug Likeness（Qed）
0.283