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
- 21316
- Core Entity Id
- 26880
- Source Entity Count
- 1
- Preferred Name
- Hericenone h
- Name En
- Pubchem Id
- 101777545
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC
- Molecular Formula
- C37H54O6
- Molecular Weight
- 594.8330
- Inchikey
- WQODVCURNLADTH-IWCZYTNJSA-N
- Inchi
- InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+
- Isomeric Smiles
- CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC
- Cas Id
- Ob Score
- 38.9969
- Mol Logp
- 9.3735
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hericenone H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hericenone H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hericenone H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hericenone h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hericenone h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
141973-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
141973-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWA6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:187120
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187120
Role
alias
Source
itcmdb_public
Preferred
No
Name
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
[8-ormyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[8-ormyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
hericenone h
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
141973-37-7AC1NSWA6CHEBI:187120[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate[8-ormyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029159
Tcmid
9435
Tcmsp
MOL002672
Sym Map
SMIT04870SMIT15735
Pub Chem
10177754510416073
Tcmbank
TCMBANKIN010824
Etcm Ingredient
Hericenone H
Itcmdb Generated
ITX-INGREDIENT-F7D0349B5975
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+
Mol Wt
594.8330000000003
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC
Mol Log P
9.3735
Version
v1,v2
In Ch Ikey
WQODVCURNLADTH-IWCZYTNJSA-N
Ob Score
38.99689238.9968923838.997
Suppress
1
Num Hdonors
0
Drug Likeness
0.046
Num Hacceptors
6
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC
Molecule Weight
580.88
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC
Herb Alias Names
141973-37-7CHEBI:187120[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate[8-ormyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Molecular Weight
592.380
Molecular Weight
594.8 g/mol
Molecule Formula
C36H52O6
Molecular Formula
C37H52O6
Molecular Formula
C37H54O6
Molecular Formula
C37H54O6
Num Rotatable Bonds
21
Link Ingredient Id
4870.0
Fda Maximum Daily Dose (Fdamdd)
0.795
Quantitative Estimate Of Drug Likeness（Qed）
0.049