Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21135
- Core Entity Id
- 26677
- Source Entity Count
- 1
- Preferred Name
- Heliannuol l
- Name En
- Pubchem Id
- 5317987
- Smiles Canonical
- CC1C(CC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- GAFPJWXTPMGCFQ-BHYNMZESSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0870
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heliannuol L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heliannuol l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliannuol l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heliannuol l
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028931
Npass
NPC127223
Tcmid
9292
Pub Chem
5317987
Tcmbank
TCMBANKIN044341
Etcm Ingredient
Heliannuol L
Itcmdb Generated
ITX-INGREDIENT-B14897C29399
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1
Mol Wt
266.337
Smiles
CC1C(CC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
Mol Log P
2.087020000000001
In Ch Ikey
GAFPJWXTPMGCFQ-BHYNMZESSA-N
Mol2 Path
/TCM_database/2007_3d_all/09293.mol2
Reference
1927
Num Hdonors
3
Drug Likeness
0.672
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
Canonical Smiles
CC1C(CC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
Molecular Weight
266.150
Molecular Weight
266.33 g/mol
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.672