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
Experiment: 5Herb: 12Ingredient: 1Reference: 7Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33346
- Core Entity Id
- 40256
- Source Entity Count
- 1
- Preferred Name
- Silybin
- Name En
- Pubchem Id
- 124304713
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
- Molecular Formula
- C25H22O10
- Molecular Weight
- 482.4410
- Inchikey
- SEBFKMXJBCUCAI-HKTJVKLFSA-N
- Inchi
- InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
- Cas Id
- Ob Score
- 0.9258
- Mol Logp
- 2.3627
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3740
- Polar Surface Area
- 155.1400
- Molecular Volume
- 353.9700
- Alogp
- 2.5920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Silybin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Silymarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Silibinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Silibinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Silibinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Silibinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Silybin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Silybin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Silybin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Silybin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Silybin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Silybin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Silybin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Silybin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Silymarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Silymarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Silymarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
silybin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
silymarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水飞蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI FEI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
St. Marys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-TRIHYDROXY-2-[(2S,3S)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-TRIHYDROXY-2-[(2S,3S)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxobenzopyran-2-yl]benzodioxin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxobenzopyran-2-yl]benzodioxin
Role
alias
Source
TCMBank
Preferred
No
Name
(2r,3r)-2-[(2s,3s)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2r,3r)-2-[(2s,3s)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
142796-20-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
142796-20-1
Role
alias
Source
HERB_v2
Preferred
No
Name
142797-34-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
142797-34-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
142797-34-0
Role
alias
Source
TCMBank
Preferred
No
Name
142797-34-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,3-Dihydro-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4- one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-Dihydro-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4- one
Role
alias
Source
SymMap_v2
Preferred
No
Name
22888-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
22888-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2717AH
Role
alias
Source
TCMBank
Preferred
No
Name
2717AH
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
36804-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
36804-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
65666-07-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
65666-07-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7C3MT
Role
alias
Source
TCMBank
Preferred
No
Name
84604-20-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
84604-20-6
Role
alias
Source
HERB_v2
Preferred
No
Name
853OHH1429
Role
alias
Source
TCMBank
Preferred
No
Name
853OHH1429
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20318
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20318
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6081
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LU7MH
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LU7MH
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003063
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912848
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912848
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015965310
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965311
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965311
Role
alias
Source
SymMap_v2
Preferred
No
Name
Apihepar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apihepar
Role
alias
Source
HERB_v2
Preferred
No
Name
BB_NC-1044
Role
alias
Source
TCMBank
Preferred
No
Name
BC216320
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50088491
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50088491
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002623
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7096
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7096
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL592675
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL592675
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0C5VQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0C5VQ
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30858697
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30858697
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30858697
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30858697
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 245-302-5
Role
alias
Source
TCMBank
Preferred
No
Name
Flavobin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavobin
Role
alias
Source
TCMBank
Preferred
No
Name
Flavobin
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavobin Spofa
Role
alias
Source
TCMBank
Preferred
No
Name
Flavobion
Role
alias
Source
SymMap_v2
Preferred
No
Name
Flavobion
Role
alias
Source
TCMBank
Preferred
No
Name
I14-4850
Role
alias
Source
TCMBank
Preferred
No
Name
I14-4850
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-505458
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-505458
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002123
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002481
Role
alias
Source
TCMBank
Preferred
No
Name
LS41186
Role
alias
Source
TCMBank
Preferred
No
Name
LS41186
Role
alias
Source
SymMap_v2
Preferred
No
Name
Legalon
Role
alias
Source
SymMap_v2
Preferred
No
Name
Legalon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Legalon
Role
alias
Source
TCMBank
Preferred
No
Name
Legalon
Role
alias
Source
HERB_v2
Preferred
No
Name
Legalon 70
Role
alias
Source
TCMBank
Preferred
No
Name
Legalon 70
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_001301
Role
alias
Source
TCMBank
Preferred
No
Name
Milk Thistle (Silybum marianum) Extract or Powder
Role
alias
Source
SymMap_v2
Preferred
No
Name
Milk Thistle (Silybum marianum) Extract or Powder
Role
alias
Source
TCMBank
Preferred
No
Name
Milk Thistle (Silybum marianum) Extract or Powder [seed]
Role
alias
Source
TCMBank
Preferred
No
Name
Milk Thistle (Silybum marianum) Extract or Powder [seed]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Milk thistle
Role
alias
Source
SymMap_v2
Preferred
No
Name
Milk thistle
Role
alias
Source
TCMBank
Preferred
No
Name
Milk thistle [NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Milk thistle [NF]
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-039-139-345
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-139-345
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091057-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 651520
Role
alias
Source
TCMBank
Preferred
No
Name
PRX-321
Role
alias
Source
SymMap_v2
Preferred
No
Name
PRX-321
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL751461
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL751461
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDCCGMLS-0066916.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SEBFKMXJBCUCAI-WAABAYLZSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SEBFKMXJBCUCAI-WAABAYLZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SILYBIN (A and B)(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
SILYBIN (A and B)(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SILYMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SILYMARIN
Role
alias
Source
SymMap_v2
Preferred
No
Name
SILYMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SMP2_000323
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001648
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505256
Role
alias
Source
TCMBank
Preferred
No
Name
Silibin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silibin
Role
alias
Source
HERB_v2
Preferred
No
Name
Silibinin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Silibinin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silibinin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Silibinin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silibinin [INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Silibinina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Silibinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Silibinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silibinine [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Silibininum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Silliver
Role
alias
Source
TCMBank
Preferred
No
Name
Silliver
Role
alias
Source
HERB_v2
Preferred
No
Name
Silliver
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silybin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silybin
Role
alias
Source
HERB_v2
Preferred
No
Name
Silybin (7CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Silybin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silybin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Silybin B
Role
alias
Source
TCMBank
Preferred
No
Name
Silybin B
Role
alias
Source
SymMap_v2
Preferred
No
Name
Silybin B, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Silybin B, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
Silybine
Role
alias
Source
TCMBank
Preferred
No
Name
Silybum marianum
Role
alias
Source
TCMBank
Preferred
No
Name
Silybum marianum
Role
alias
Source
SymMap_v2
Preferred
No
Name
Silymarin + Melatonin
Role
alias
Source
TCMBank
Preferred
No
Name
Silymarin + Melatonin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Silymarin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silymarin I
Role
alias
Source
TCMBank
Preferred
No
Name
Silymarin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Silymarine I
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001694
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001132
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001978
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001893
Role
alias
Source
TCMBank
Preferred
No
Name
U946SH95EE
Role
alias
Source
TCMBank
Preferred
No
Name
U946SH95EE
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-4RKY41TBTF component SEBFKMXJBCUCAI-WAABAYLZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4RKY41TBTF component SEBFKMXJBCUCAI-WAABAYLZSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-853OHH1429
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-853OHH1429
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-853OHH1429
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-853OHH1429
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-U946SH95EE
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-U946SH95EE
Role
alias
Source
TCMBank
Preferred
No
Name
Wild Artichoke
Role
alias
Source
TCMBank
Preferred
No
Name
Wild Artichoke
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC02033589
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1530850
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1530850
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21992919
Role
alias
Source
TCMBank
Preferred
No
Name
silibinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
silibinin
Role
alias
Source
HERB_v2
Preferred
No
Name
silybin
Role
alias
Source
TCMBank
Preferred
No
Name
silymarin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Silybin BSilymarinSilibinin水飞蓟SHUI FEI JISt. Marys(2R,3R)-3,5,7-TRIHYDROXY-2-[(2S,3S)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE(2R,3R)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone(2R,3R)-3,5,7-trihydroxy-2-((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-4-chromanone(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxobenzopyran-2-yl]benzodioxin(2r,3r)-2-[(2s,3s)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4-one142796-20-1142797-34-02-(2,3-Dihydro-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4- one22888-70-62717AH3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone36804-17-84H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-65666-07-17C3MT84604-20-6853OHH1429AC-20318AC-6081AC1LU7MHAIDS-003063AKOS015912848AKOS015965310AKOS015965311ApiheparBB_NC-1044BC216320BDBM50088491BSPBio_002623CCRIS 7096CHEMBL592675D0C5VQDTXSID30858697EINECS 245-302-5FlavobinFlavobin SpofaFlavobionI14-4850J-505458KBio3_002123KBioGR_002481LS41186LegalonLegalon 70MEGxp0_001301Milk Thistle (Silybum marianum) Extract or PowderMilk Thistle (Silybum marianum) Extract or Powder [seed]Milk thistleMilk thistle [NF]MolPort-039-139-345NCGC00091057-01NSC 651520PRX-321SCHEMBL751461SDCCGMLS-0066916.P001SEBFKMXJBCUCAI-WAABAYLZSA-NSILYBIN (A and B)(P)SMP2_000323SPBio_001648SPECTRUM1505256SilibinSilibinin ASilibinin BSilibinin [INN]Silibinina [INN-Spanish]SilibinineSilibinine [INN-French]Silibininum [INN-Latin]SilliverSilybin (7CI)Silybin ASilybin B, analytical standardSilybineSilybum marianumSilymarin + MelatoninSilymarin ISilymarine ISpectrum2_001694Spectrum3_001132Spectrum4_001978Spectrum5_001893U946SH95EEUNII-4RKY41TBTF component SEBFKMXJBCUCAI-WAABAYLZSA-NUNII-853OHH1429UNII-U946SH95EEWild ArtichokeZINC02033589ZINC1530850ZINC21992919
Cross References
Trusted external identifiers retained for this final record.
Cas
22888-70-665666-07-1
Hit
C0404
Herb
HBIN044028HBIN044034HBIN044035HBIN044040
Npass
NPC247525NPC260257NPC7154NPC7688
Tcmid
19879198802314132977
Tcmsp
MOL007450
Sym Map
SMIT08887SMIT17712SMIT17713SMIT18310
Tcm Id
116171161813625136261363113632136331363413635136361710117102188131881420690954
Pub Chem
1243047131548994154916324832061308663731553459339245213574884966102857073228
Tcmbank
TCMBANKIN000078TCMBANKIN042961TCMBANKIN057246TCMBANKIN061606
Etcm Ingredient
SilibininSilybin
Itcmdb Generated
ITX-INGREDIENT-BC4B440DD7D3ITX-INGREDIENT-E0B630A69905ITX-INGREDIENT-FEE05874C742
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94328
Jx
1.43022
Jy
1.51311
Bic
0.70231
Cic
1.18599
Phi
6.2336
Sic
0.76877
Log D
2.524
Sc 0
35
Sc 1
39
Sc 2
58
Type
Other ingredients
Alog P
2.592
Chi 0
24.8526
Chi 1
16.7993
Chi 2
15.6247
In Ch I
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
Mol Wt
482.4410000000002
Pmi X
370.194
Energy
315.45
Sc 3 C
15
Sc 3 P
82
Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)Oc1([C@]2([H])[C@@]([H])(O[H])C(=O)c(c(O[H])c([H])c(O[H])c3[H])c3O2)c([H])c([H])c(O[C@@](C([H])([H])O[H])([H])[C@](c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H])([H])O5)c5c1[H]
Zagreb
194
Chi 3 C
2.69492
Chi 3 P
13.9965
Chi V 0
18.4126
Chi V 1
10.7029
Chi V 2
8.20035
Kappa 1
26.6009
Kappa 2
11.0065
Kappa 3
5.17787
Mol Log P
2.362700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
119.433
Chi 3 Ch
0
Dipole X
6.9846
Dipole Y
1.79666
Dipole Z
0.0356
Iac Mean
1.49213
In Ch Ikey
SEBFKMXJBCUCAI-HKTJVKLFSA-NSEBFKMXJBCUCAI-UHFFFAOYSA-NSEBFKMXJBCUCAI-WAABAYLZSA-N
Is Chiral
0
Ob Score
0.9258298950.925830.926
Suppress
01
Tcm Name
水飞蓟
Chi V 3 C
1.06005
Chi V 3 P
6.00036
Es Sum D O
12.74
Es Sum T N
0
E Adj Equ
591.49
E Adj Mag
795.526
Hba Count
5
Hbd Count
5
Iac Total
85.0516
Jurs Rasa
0.56588
Jurs Rncg
0.10545
Jurs Rncs
3.27678
Jurs Rpcg
0.12627
Jurs Rpcs
0.82343
Jurs Rpsa
0.43411
Jurs Sasa
658.997
Jurs Tasa
372.916
Jurs Tpsa
286.08
Num Atoms
35
Num Bonds
39
Num Rings
5
Shadow Xy
127.266
Shadow Xz
58.9343
Shadow Yz
33.4936
Shadow Nu
4.61003
Tcm Name2
SHUI FEI JI
V Adj Equ
418.776
V Adj Mag
490.261
Mol2 Path
/TCM_database/2003_3d_all/7721.mol2/TCM_database/2007_3d_all/19896.mol2
Reference
4719658
Chi V 3 Ch
0
Dipole Mag
7.21207
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
50.22
Es Sum Ss O
22.991
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6998
Kappa 2 Am
9.20583
Kappa 3 Am
4.16786
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.499
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.68
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.752
Es Sum S Ch3
1.413
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.97
Jurs Dpsa 3
121.426
Jurs Fnsa 1
0.70862
Jurs Fnsa 2
-2.64429
Jurs Fnsa 3
-0.15955
Jurs Fpsa 1
0.29137
Jurs Fpsa 2
0.45944
Jurs Fpsa 3
0.02471
Jurs Pnsa 1
466.983
Jurs Pnsa 2
-1742.57
Jurs Pnsa 3
-105.14
Jurs Ppsa 1
192.013
Jurs Ppsa 3
16.2863
Jurs Wnsa 1
307.74
Jurs Wnsa 2
-1148.35
Jurs Wnsa 3
-69.2868
Jurs Wpsa 1
126.536
Jurs Wpsa 3
10.7326
Num Pi Bonds
0
Tcm Name En
St. Marys
Admet Psa 2 D
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.35
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.279
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
2.592
Admet Ext Ppb
-9.17903
Drug Likeness
0.374
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
28
Organic Count
35
Rad Of Gyration
5.14057
Shadow Xyfrac
0.62943
Shadow Xzfrac
0.75588
Shadow Yzfrac
0.76366
Strain Energy
300.09
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
482.121
Molecular Sasa
661.609
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.9586
Shadow Ylength
10.6648
Shadow Zlength
4.11247
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)OCOC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)OCOC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Molecular Savol
587.116
Molecule Weight
482.47
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.481158
Admet Solubility
-4.659
Canonical Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Herb Alias Names
Silybin22888-70-6Silybin ASilibinin ASilymarin IFlavobinSilibinineSILYMARINSilliver
Minimized Energy
15.36
Molecular Weight
482.120
Molecular Volume
353.97
Molecular Weight
482.4 g/mol482.436482.44 g/mol
Num Macro Chains
0
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Num Rotatable Bonds
4
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
35
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8887.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.304
Admet Ext Hepatotoxic
-4.32819
Admet Unknown Alog P98
0
Molecular Surface Area
438.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.14
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.37
Admet Ext Ppb Applicability#Md
14.5309
Fda Maximum Daily Dose (Fdamdd)
0.0350.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.864
Admet Ext Ppb Applicability#Mdpvalue
0.000008
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
11.7782
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000392
Quantitative Estimate Of Drug Likeness（Qed）
0.374