Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22381
- Core Entity Id
- 28061
- Source Entity Count
- 1
- Preferred Name
- Shikonine
- Name En
- Pubchem Id
- 479503
- Smiles Canonical
- CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
- Molecular Formula
- C16H16O5
- Molecular Weight
- 288.2990
- Inchikey
- NEZONWMXZKDMKF-SNVBAGLBSA-N
- Inchi
- InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
- Isomeric Smiles
- CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
- Cas Id
- 517-88-4
- Ob Score
- 64.7930
- Mol Logp
- 2.1204
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5850
- Polar Surface Area
- 94.8300
- Molecular Volume
- 230.1500
- Alogp
- 2.4440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoarnebin 4
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shikonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shikonine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoarnebin 4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoarnebin 4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoarnebin 4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoarnebin 4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shikonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shikonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shikonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shikonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
内蒙紫草;滇紫草;新藏假紫草;紫草;白果紫草;假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA ZI CAO;DIAN ZI CAO;XIN ZANG JIA ZI CAO;ZI CAO;BAI GUO ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redroot Gromwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Redroot Gromwell ;Common Gromwell;Common Arnebia;Paniculate Onosma;Sinkiang-Tibet Arnebia;Redroot Gromwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Shikonin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Shikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Shikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Shikonin
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(+)-Shikonin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(+)-Shikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Naphthalenedione,5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione,5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
3IK6592UBW
Role
alias
Source
SymMap_v2
Preferred
No
Name
3IK6592UBW
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,8-trihydroxy-7-(5-methylhex-4-en-2-yl)naphthalene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,8-Dihydroxy-2-((R)-1-hydroxy-4-methyl-pent-3-enyl)-[1,4]naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-naphthoquinone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,8-dihydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
517-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
517-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-89-5
Role
alias
Source
TCMBank
Preferred
No
Name
517-89-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
517S895
Role
alias
Source
TCMBank
Preferred
No
Name
517S895
Role
alias
Source
SymMap_v2
Preferred
No
Name
874325-10-7
Role
alias
Source
TCMBank
Preferred
No
Name
874325-10-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
876010-87-6
Role
alias
Source
TCMBank
Preferred
No
Name
876010-87-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0013814
Role
alias
Source
TCMBank
Preferred
No
Name
AB0013814
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-26871
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-26871
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LA0SH
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LA0SH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0DI
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6B9B
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6B9B
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS094462
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-32590
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-32590
Role
alias
Source
TCMBank
Preferred
No
Name
AK105374
Role
alias
Source
TCMBank
Preferred
No
Name
AK105374
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015900416
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015900416
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-73225
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-73225
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS-13554
Role
alias
Source
TCMBank
Preferred
No
Name
AS-13554
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01580835
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01580835
Role
alias
Source
TCMBank
Preferred
No
Name
BP-30212
Role
alias
Source
TCMBank
Preferred
No
Name
BP-30212
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 2058010
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 2058010
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001270
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_001270
Role
alias
Source
TCMBank
Preferred
No
Name
C17412
Role
alias
Source
TCMBank
Preferred
No
Name
C17412
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCG-208272
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208272
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 6492
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6492
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81068
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81068
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-31254
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-31254
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5906
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-5906
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J4851
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J4851
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID30199653
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID30199653
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0651798
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0651798
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1792P11
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS1792P11
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1990P11
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1990P11
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2089L09
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2089L09
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3403P11
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3403P11
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8100
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 8100
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0822
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0822
Role
alias
Source
SymMap_v2
Preferred
No
Name
I664
Role
alias
Source
TCMBank
Preferred
No
Name
I664
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isoarnebin 4
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarnebin 4
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isoarnebin 4
Role
alias
Source
TCMBank
Preferred
No
Name
Isoarnebin 4
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-502235
Role
alias
Source
TCMBank
Preferred
No
Name
J-502235
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-210224
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-210224
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001FJP
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001FJP
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00075680
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00075680
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006010149
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006010149
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-005-932-876
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-932-876
Role
alias
Source
SymMap_v2
Preferred
No
Name
N1643
Role
alias
Source
TCMBank
Preferred
No
Name
N1643
Role
alias
Source
SymMap_v2
Preferred
No
Name
N2643
Role
alias
Source
TCMBank
Preferred
No
Name
N2643
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163489-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163489-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163489-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163489-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163489-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163489-04
Role
alias
Source
SymMap_v2
Preferred
No
Name
NEZONWMXZKDMKF-SNVBAGLBSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NEZONWMXZKDMKF-SNVBAGLBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 252844
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 252844
Role
alias
Source
TCMBank
Preferred
No
Name
RL03907
Role
alias
Source
SymMap_v2
Preferred
No
Name
RL03907
Role
alias
Source
TCMBank
Preferred
No
Name
SBB066976
Role
alias
Source
TCMBank
Preferred
No
Name
SBB066976
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL33969
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL33969
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR002530673
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR002530673
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001466
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001466
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000001466-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001466-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000001466-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000001466-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST2402660
Role
alias
Source
TCMBank
Preferred
No
Name
ST2402660
Role
alias
Source
SymMap_v2
Preferred
No
Name
Shikonin S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikonin S
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikonin S
Role
alias
Source
SymMap_v2
Preferred
No
Name
Shikonin S
Role
alias
Source
TCMBank
Preferred
No
Name
Shikonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikonine
Role
alias
Source
TCMBank
Preferred
No
Name
Shikonine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Shikonine
Role
alias
Source
HERB_v2
Preferred
No
Name
TR-031448
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-031448
Role
alias
Source
TCMBank
Preferred
No
Name
Tokyo Violet
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tokyo Violet
Role
alias
Source
HERB_v2
Preferred
No
Name
Tokyo Violet
Role
alias
Source
TCMBank
Preferred
No
Name
Tokyo Violet
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-3IK6592UBW
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3IK6592UBW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3IK6592UBW
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-3IK6592UBW
Role
alias
Source
TCMBank
Preferred
No
Name
W-2767
Role
alias
Source
TCMBank
Preferred
No
Name
W-2767
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC2015152
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC2015152
Role
alias
Source
TCMBank
Preferred
No
Name
s8279
Role
alias
Source
SymMap_v2
Preferred
No
Name
s8279
Role
alias
Source
TCMBank
Preferred
No
Name
shikonin
Role
alias
Source
SymMap_v2
Preferred
No
Name
shikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
欧紫草;高贵假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZI CAO;GAO GUI JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dyer's Aikanet;Noble Arnebia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Alkannin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alkannin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alkannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
517-88-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkanna Red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkanna red (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkannin (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anchusa acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anchusa acid (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anchusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Anchusin (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoarnebin 4Shikonin内蒙紫草;滇紫草;新藏假紫草;紫草;白果紫草;假紫草紫草JIA ZI CAO;DIAN ZI CAO;XIN ZANG JIA ZI CAO;ZI CAO;BAI GUO ZI CAOZI CAORedroot GromwellRedroot Gromwell ;Common Gromwell;Common Arnebia;Paniculate Onosma;Sinkiang-Tibet Arnebia;Redroot Gromwell(+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone(+)-Shikonin(R)-(+)-Shikonin(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (+)-1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (R)-1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]-1,4-Naphthalenedione,5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-3IK6592UBW5,6,8-trihydroxy-7-(5-methylhex-4-en-2-yl)naphthalene-1,4-dione5,8-Dihydroxy-2-((R)-1-hydroxy-4-methyl-pent-3-enyl)-[1,4]naphthoquinone5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-naphthoquinone5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione5,8-dihydroxy-2-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-naphthoquinone517-89-5517S895874325-10-7876010-87-6AB0013814AC-26871AC1LA0SHAC1NT0DIAC1Q6B9BAIDS094462AJ-32590AK105374AKOS015900416ANW-73225AS-13554BG01580835BP-30212BRN 2058010BSPBio_001270C17412CCG-208272CCRIS 6492CHEBI:81068CJ-31254CS-5906CTK4J4851DTXSID30199653FT-0651798HMS1792P11HMS1990P11HMS2089L09HMS3403P11HSDB 8100HY-N0822I664J-502235KB-210224KS-00001FJPMFCD00075680MLS006010149MolPort-005-932-876N1643N2643NCGC00163489-01NCGC00163489-02NCGC00163489-04NEZONWMXZKDMKF-SNVBAGLBSA-NNSC 252844RL03907SBB066976SCHEMBL33969SMR002530673SR-05000001466SR-05000001466-1SR-05000001466-3ST2402660Shikonin STR-031448Tokyo VioletUNII-3IK6592UBWW-2767ZINC2015152s8279欧紫草;高贵假紫草OU ZI CAO;GAO GUI JIA ZI CAODyer's Aikanet;Noble Arnebia*(-)-AlkanninAlkannin517-88-4Alkanna RedAlkanna red (VAN)Alkannin (VAN)Anchusa acidAnchusa acid (VAN)AnchusinAnchusin (VAN)
Cross References
Trusted external identifiers retained for this final record.
Cas
517-88-4517-89-523444-65-7
Hit
C0401C1106C0511
Herb
HBIN030442HBIN043899HBIN043901HBIN015179
Npass
NPC242358NPC246693NPC110609
Tcmid
198041980590925757
Tcmsp
MOL007722
Sym Map
SMIT01617SMIT09101SMIT17696
Tcm Id
11613116141709617097170981709923896990174737019
Pub Chem
479503520872521
Tcmbank
TCMBANKIN012807TCMBANKIN026604TCMBANKIN057240TCMBANKIN058752TCMBANKIN055031TCMBANKIN022412
Etcm Ingredient
Isoarnebin 4ShikoninShikonine(-)-Alkannin
Itcmdb Generated
ITX-INGREDIENT-0DC27EAE6AAEITX-INGREDIENT-745CBD02D8E4ITX-INGREDIENT-77FD77C3D6B4ITX-INGREDIENT-98126A665A2BITX-INGREDIENT-CAC21663D11BITX-INGREDIENT-CEF116FC7DB3ITX-INGREDIENT-DB5A09E19CBEITX-INGREDIENT-E1B62ECDE223
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63041
Jx
2.39252
Jy
2.48115
Bic
0.7473
Cic
0.7619
Phi
4.17844
Sic
0.82653
Log D
2.444
Sc 0
21
Sc 1
22
Sc 2
32
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.444
Chi 0
15.7317
Chi 1
9.82427
Chi 2
9.37105
In Ch I
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
Mol Wt
288.299
Pmi X
119.427122.843
Cas Id
517-88-4517-89-5
Energy
14.8217.56
Sc 3 C
9
Sc 3 P
42
Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)Cc1([H])c(O[H])c(C(=O)C([H])=C([C@]([H])(O[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C2=O)c2c(O[H])c1[H]c12c(C(=O)C([C@]([H])(O[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])C1=O)c(O[H])c([H])c([H])c2O[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.90181
Chi 3 P
7.34967
Chi V 0
11.752
Chi V 1
6.49554
Chi V 2
5.17984
C Count
16
Kappa 1
17.3554
Kappa 2
7.05078
Kappa 3
3.67346
Mol Log P
2.120400000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.321
Chi 3 Ch
0
Dipole X
-2.098984.18318
Dipole Y
-1.113313.59015
Dipole Z
1.025271.12184
Iac Mean
1.43621
In Ch Ikey
NEZONWMXZKDMKF-SNVBAGLBSA-N
Is Chiral
0
Ob Score
64.79364.79328564.79328513
Suppress
0
Tcm Name
内蒙紫草;滇紫草;新藏假紫草;紫草;白果紫草;假紫草紫草
Admet Bbb
-0.934
Chi V 3 C
0.82735
Chi V 3 P
3.29195
Es Sum D O
24.379
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
53.1401
Jurs Rasa
0.628430.63299
Jurs Rncg
0.19364
Jurs Rncs
6.597877.55227
Jurs Rpcg
0.24291
Jurs Rpcs
1.466771.76012
Jurs Rpsa
0.3670.37156
Jurs Sasa
462.449470.035
Jurs Tasa
292.73295.387
Jurs Tpsa
169.72174.648
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
81.882682.5998
Shadow Xz
44.761345.9442
Shadow Yz
26.098426.4705
Shadow Nu
3.509223.56481
Tcm Name2
JIA ZI CAO;DIAN ZI CAO;XIN ZANG JIA ZI CAO;ZI CAO;BAI GUO ZI CAOZI CAO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/紫草/structure/Shikonin.mol2/TCM_database/2003_3d_all/7696.mol2/TCM_database/2007_3d_all/19820.mol2
Reference
2, 658, 6602193
Chi V 3 Ch
0
Dipole Mag
4.307374.44855
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
29.532
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3115
Kappa 2 Am
5.7308
Kappa 3 Am
2.84998
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.294
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.233
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.772
Es Sum Dss C
-0.354
Es Sum S Ch3
3.71
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-347.966-361.831
Jurs Dpsa 3
73.598774.5899
Jurs Fnsa 1
0.876220.88489
Jurs Fnsa 2
-1.75535-1.77273
Jurs Fnsa 3
-0.14623-0.14676
Jurs Fpsa 1
0.11510.12377
Jurs Fpsa 2
0.092270.09923
Jurs Fpsa 3
0.011930.01292
Jurs Pnsa 1
405.208415.933
Jurs Pnsa 2
-811.757-833.243
Jurs Pnsa 3
-67.6202-68.9791
Jurs Ppsa 1
54.101957.2417
Jurs Ppsa 3
5.610775.97843
Jurs Wnsa 1
187.388195.503
Jurs Wnsa 2
-375.396-391.653
Jurs Wnsa 3
-31.2709-32.4226
Jurs Wpsa 1
25.429826.4714
Jurs Wpsa 3
2.637252.76472
Num Pi Bonds
0
Tcm Name En
Radix LithospermiRedroot GromwellRedroot Gromwell ;Common Gromwell;Common Arnebia;Paniculate Onosma;Sinkiang-Tibet Arnebia;Redroot Gromwell
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
97.048
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.196
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.134
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.444
Admet Ext Ppb
-1.2517
Drug Likeness
0.585
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
3.147493.25795
Shadow Xyfrac
0.632670.63543
Shadow Xzfrac
0.738940.74646
Shadow Yzfrac
0.707640.72592
Strain Energy
17.6317.98
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
288.1
Molecular Sasa
468.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.620614.7712
Shadow Ylength
8.761818.89081
Shadow Zlength
4.101374.20924
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
Molecular Savol
414.532
Molecule Weight
288.297288.32
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09652
Admet Solubility
-2.712
Canonical Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
Herb Alias Names
shikonin517-89-5(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dioneTokyo Violet(R)-(+)-ShikoninShikonin S(+)-ShikoninUNII-3IK6592UBWShikonine
Minimized Energy
-0.42-2.81
Molecular Weight
288.100302.120
Molecular Volume
230.15230.49
Molecular Weight
288.295288.3
Molecule Formula
C16H16O5
Num Macro Chains
0
Molecular Formula
C16H16O5C17H18O5
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.729
Admet Ext Hepatotoxic
-4.07078
Admet Unknown Alog P98
0
Molecular Surface Area
294.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
11.0037
Fda Maximum Daily Dose (Fdamdd)
0.2940.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4302
Admet Ext Ppb Applicability#Mdpvalue
0.484857
Molecular Fractional Polar Surface Area
0.321
Admet Ext Hepatotoxic Applicability#Md
11.9269
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001139
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000218
Quantitative Estimate Of Drug Likeness（Qed）
0.3300.395