Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12837
- Core Entity Id
- 17439
- Source Entity Count
- 1
- Preferred Name
- Blepharocalyxin e
- Name En
- Pubchem Id
- 9988230
- Smiles Canonical
- COC1=C(C(=C(C(=C1)O)C2CC(OC(C2C(C=CCC(CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)C=CC7=CC=C(C=C7)O
- Molecular Formula
- C54H54O11
- Molecular Weight
- 879.0150
- Inchikey
- HIWNJCMWCICIHA-SOPVFMOZSA-N
- Inchi
- InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44+,45-,46-,50+,54-/m1/s1
- Isomeric Smiles
- COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O
- Cas Id
- Ob Score
- Mol Logp
- 10.1171
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blepharocalyxin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Blepharocalyxin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blepharocalyxin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blepharocalyxin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
云南草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
294855-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
294855-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502939
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502939
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南草蔻YUN NAN CAO KOUYunnan Galangal(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one294855-53-1CHEMBL502939
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018651
Npass
NPC208258
Tcmid
2500
Pub Chem
9988230
Tcmbank
TCMBANKIN037149
Etcm Ingredient
Blepharocalyxin E
Itcmdb Generated
ITX-INGREDIENT-76961CA95FDC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44+,45-,46-,50+,54-/m1/s1
Mol Wt
879.0150000000002
Mol Log P
10.11709999999999
In Ch Ikey
HIWNJCMWCICIHA-SOPVFMOZSA-N
Tcm Name
云南草蔻
Tcm Name2
YUN NAN CAO KOU
Mol2 Path
/TCM_database/2007_3d_all/02500.mol2
Reference
3048
Num Hdonors
8
Tcm Name En
Yunnan Galangal
Drug Likeness
0.025
Num Hacceptors
11
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O
Canonical Smiles
COC1=C(C(=C(C(=C1)O)C2CC(OC(C2C(C=CCC(CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)C=CC7=CC=C(C=C7)O
Herb Alias Names
(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-dihydroxy-3-((2S,3R,4R,6S)-3-((E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-yl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneCHEMBL502939294855-53-1
Molecular Weight
878.370
Molecular Weight
879 g/mol
Molecular Formula
C54H54O11
Molecular Formula
C54H54O11
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.025