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
- 12835
- Core Entity Id
- 17437
- Source Entity Count
- 1
- Preferred Name
- Blepharocalyxin c
- Name En
- Pubchem Id
- 101065840
- Smiles Canonical
- C1C(OC(C(C1O)C(CC(CCC2=CC=C(C=C2)O)O)C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
- Molecular Formula
- C38H42O7
- Molecular Weight
- 610.7470
- Inchikey
- OCGXHNIZNJTINO-XKXZSYDMSA-N
- Inchi
- InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1
- Isomeric Smiles
- C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6623
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blepharocalyxin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blepharocalyxin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blepharocalyxin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
blepharocalyxin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,6S)-3-((E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
294855-51-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
294855-51-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448211
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,6S)-3-((E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-ol(2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol294855-51-9CHEMBL448211
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018649
Tcmid
2498
Pub Chem
10106584011801874
Tcmbank
TCMBANKIN049373
Etcm Ingredient
Blepharocalyxin C
Itcmdb Generated
ITX-INGREDIENT-C63439182A08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1
Mol Wt
610.7470000000002
Smiles
C1C(OC(C(C1O)C(CC(CCC2=CC=C(C=C2)O)O)C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
Mol Log P
6.662300000000011
In Ch Ikey
OCGXHNIZNJTINO-XKXZSYDMSA-N
Mol2 Path
/TCM_database/2007_3d_all/02498.mol2
Reference
3048
Num Hdonors
6
Drug Likeness
0.106
Num Hacceptors
7
Isomeric Smiles
C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
Canonical Smiles
C1C(OC(C(C1O)C(CC(CCC2=CC=C(C=C2)O)O)C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
Herb Alias Names
(2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol(2S,3S,4S,6S)-3-((E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-olCHEMBL448211294855-51-9
Molecular Weight
610.290
Molecular Weight
610.7 g/mol
Molecular Formula
C38H42O7
Molecular Formula
C38H42O7
Molecular Formula
C38H42O7
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.106