Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20985
- Core Entity Id
- 26510
- Source Entity Count
- 1
- Preferred Name
- Hainanolidol
- Name En
- Pubchem Id
- 10881512
- Smiles Canonical
- CC1C(C2C3CC4=C5C3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
- Molecular Formula
- C19H20O4
- Molecular Weight
- 312.3650
- Inchikey
- XGXBIRLBBHSIBS-NFANDLEKSA-N
- Inchi
- InChI=1S/C19H20O4/c1-8-5-11(20)6-10-3-4-19-9(2)16(21)17(23-18(19)22)13-7-12(8)14(10)15(13)19/h5-6,9,13,15-17,21H,3-4,7H2,1-2H3/t9-,13-,15-,16+,17-,19?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4797
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hainanolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hainanolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hainanolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hainanolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(11S,12S,13S,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(11S,12S,13S,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
73213-63-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
73213-63-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(11S,12S,13S,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione73213-63-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028745
Npass
NPC66823
Tcmid
9194
Pub Chem
10881512135909967
Tcmbank
TCMBANKIN006609
Etcm Ingredient
Hainanolidol
Itcmdb Generated
ITX-INGREDIENT-A347728BA2B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O4/c1-8-5-11(20)6-10-3-4-19-9(2)16(21)17(23-18(19)22)13-7-12(8)14(10)15(13)19/h5-6,9,13,15-17,21H,3-4,7H2,1-2H3/t9-,13-,15-,16+,17-,19?/m0/s1
Mol Wt
312.365
Smiles
CC1C(C2C3CC4=C5C3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
Mol Log P
1.47972
In Ch Ikey
XGXBIRLBBHSIBS-NFANDLEKSA-N
Num Hdonors
1
Drug Likeness
0.737
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]([C@@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
Canonical Smiles
CC1C(C2C3CC4=C5C3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
Herb Alias Names
73213-63-5(11S,12S,13S,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
Molecular Weight
312.140
Molecular Weight
312.4 g/mol
Molecular Formula
C19H20O4
Molecular Formula
C19H20O4
Molecular Formula
C19H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.737