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
- 21876
- Core Entity Id
- 27500
- Source Entity Count
- 1
- Preferred Name
- Hypercalin b
- Name En
- Pubchem Id
- 5281562
- Smiles Canonical
- CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)CC3C(CCC3(C)O)C(=C)C)CC=C(C)C)C
- Molecular Formula
- C33H42O5
- Molecular Weight
- 518.6940
- Inchikey
- XMVYTWVWYJLUHK-LHHMKPCHSA-N
- Inchi
- InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1
- Isomeric Smiles
- CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.3620
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypercalin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypercalin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypercalin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hypercalin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl)methyl)-6-(hydroxy(phenyl)methylene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
125583-45-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
125583-45-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYMS
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYMS
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09941
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09941
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5833
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5833
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415133
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415133
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl)methyl)-6-(hydroxy(phenyl)methylene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione125583-45-1AC1NQYMSC09941CHEBI:5833DTXSID80415133
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029822
Npass
NPC307273
Tcmid
10880
Pub Chem
5281562
Tcmbank
TCMBANKIN016563
Etcm Ingredient
Hypercalin B
Itcmdb Generated
ITX-INGREDIENT-4578E136E37C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1
Mol Wt
518.6940000000004
Smiles
CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)CC3C(CCC3(C)O)C(=C)C)CC=C(C)C)C
Mol Log P
7.362000000000008
In Ch Ikey
XMVYTWVWYJLUHK-LHHMKPCHSA-N
Num Hdonors
3
Drug Likeness
0.145
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C
Canonical Smiles
CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)CC3C(CCC3(C)O)C(=C)C)CC=C(C)C)C
Herb Alias Names
125583-45-1(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dioneDTXSID80415133C09941(6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dioneAC1NQYMS(6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl)methyl)-6-(hydroxy(phenyl)methylidene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione(6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl)methyl)-6-(hydroxy(phenyl)methylene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dioneCHEBI:5833
Molecular Weight
518.300
Molecular Weight
518.7 g/mol
Molecular Formula
C33H42O5
Molecular Formula
C33H42O5
Molecular Formula
C33H42O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.237