Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33341
- Core Entity Id
- 40250
- Source Entity Count
- 1
- Preferred Name
- Sikokianin a
- Name En
- Pubchem Id
- 21636083
- Smiles Canonical
- COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
- Molecular Formula
- C31H24O10
- Molecular Weight
- 556.5230
- Inchikey
- QOPUSVUZHPIYER-GERHYJQASA-N
- Inchi
- InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7886
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sikokianin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sikokianin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sikokianin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sikokianin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sikokianin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sikokianin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
四国荛花*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI GUO YAO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siko Stringbush*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
106293-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
106293-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763454
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763454
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0255554
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0255554
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57866
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57866
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7549
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7549
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10095
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10095
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sikokianin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sikokianin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sikokianin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-3-[(2S,3R)-5,7-Dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
159813-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762348
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0112954
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67588
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-135458
Role
alias
Source
HERB_v2
Preferred
No
Name
Sikokianin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sikokianin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
了哥王根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO GE WANG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Stringbush Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-((2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
106235-33-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1172171
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
四国荛花*SI GUO YAO HUASiko Stringbush*(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one106293-99-6AKOS040763454CS-0255554DA-57866FS-7549HY-N10095Sikokianin C(2R,3S)-3-[(2S,3R)-5,7-Dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one159813-69-1AKOS040762348CS-0112954DA-67588HY-135458Sikokianin B了哥王根LIAO GE WANG GENIndian Stringbush Root(2R,3R)-3-((2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one106235-33-0CHEMBL1172171
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044023HBIN044025HBIN044024
Npass
NPC159226NPC96301NPC61112
Tcmid
198741987619875
Sym Map
SMIT26798
Pub Chem
2163608310167623449798955
Tcmbank
TCMBANKIN041333TCMBANKIN045240TCMBANKIN037494
Etcm Ingredient
Sikokianin ASikokianin CSikokianin B
Itcmdb Generated
ITX-INGREDIENT-136B5531260CITX-INGREDIENT-BD46D41E632CITX-INGREDIENT-C813E10D6EFFITX-INGREDIENT-B988DC5A9D3C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
Mol Wt
556.5230000000003
Smiles
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Mol Log P
4.788600000000007
Version
v2
In Ch Ikey
QOPUSVUZHPIYER-GERHYJQASA-N
Suppress
0
Tcm Name
四国荛花*
Tcm Name2
SI GUO YAO HUA
Mol2 Path
/TCM_database/2007_3d_all/19890.mol2
Reference
2542, 4476
Num Hdonors
5
Tcm Name En
Siko Stringbush*
Drug Likeness
0.236
Num Hacceptors
10
Isomeric Smiles
COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Canonical Smiles
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Herb Alias Names
106293-99-6(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneHY-N10095AKOS040763454FS-7549DA-57866CS-0255554
Molecular Weight
556.140
Molecular Weight
556.5 g/mol
Molecular Formula
C31H24O10
Molecular Formula
C31H24O10
Molecular Formula
C31H24O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.236