Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21292
- Core Entity Id
- 26853
- Source Entity Count
- 1
- Preferred Name
- Heraclenol
- Name En
- Pubchem Id
- 40429858
- Smiles Canonical
- CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
- Molecular Formula
- C16H16O6
- Molecular Weight
- 304.2980
- Inchikey
- FOINLJRVEBYARJ-LLVKDONJSA-N
- Inchi
- InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
- Isomeric Smiles
- CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0498
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heraclenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heraclenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heraclenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heraclenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
31575-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
31575-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WSY53477L
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WSY53477L
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1173444
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1173444
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60185468
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60185468
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2209F04
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2209F04
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574834
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574834
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-306227
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-306227
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9WSY53477L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9WSY53477L
Role
alias
Source
itcmdb_public
Preferred
No
Name
heraclenol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
31575-93-69WSY53477LCHEMBL1173444DTXSID60185468HMS2209F04MLS000574834NSC-306227UNII-9WSY53477L
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029132
Npass
NPC32909
Tcmid
9419
Tcm Id
2008520086
Pub Chem
4042985873253
Tcmbank
TCMBANKIN010814
Etcm Ingredient
Heraclenol
Itcmdb Generated
ITX-INGREDIENT-D7A30D09D431
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
Mol Wt
304.298
Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
Mol Log P
2.0498
In Ch Ikey
FOINLJRVEBYARJ-LLVKDONJSA-N
Num Hdonors
2
Drug Likeness
0.717
Num Hacceptors
6
Isomeric Smiles
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
Canonical Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
Herb Alias Names
31575-93-69WSY53477LUNII-9WSY53477LNSC-306227NSC 306227MLS000574834CHEMBL1173444DTXSID60185468HMS2209F04
Molecular Weight
304.090
Molecular Weight
304.29 g/mol
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.135
Quantitative Estimate Of Drug Likeness（Qed）
0.717