Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13909
- Core Entity Id
- 18628
- Source Entity Count
- 1
- Preferred Name
- (?)-centrolobol
- Name En
- Pubchem Id
- 14427393
- Smiles Canonical
- C1=CC(=CC=C1CCCCC(CCC2=CC=C(C=C2)O)O)O
- Molecular Formula
- C19H24O3
- Molecular Weight
- 300.3980
- Inchikey
- UYJAYWZGEZOHRU-KRWDZBQOSA-N
- Inchi
- InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1CCCC[C@@H](CCC2=CC=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8043
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Centrolobol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-centrolobol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-centrolobol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-centrolobol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Centrolobol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Centrolobol
Role
alias
Source
itcmdb_public
Preferred
No
Name
30359-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
30359-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5288798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5288798
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60873813
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60873813
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Centrolobol(+)-Centrolobol30359-04-7CHEMBL5288798DTXSID60873813
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020105
Tcmid
3399
Pub Chem
14427393
Tcmbank
TCMBANKIN011682
Etcm Ingredient
(-)-Centrolobol
Itcmdb Generated
ITX-INGREDIENT-837423CEC451
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m0/s1
Mol Wt
300.398
Smiles
C1=CC(=CC=C1CCCCC(CCC2=CC=C(C=C2)O)O)O
Mol Log P
3.804300000000004
In Ch Ikey
UYJAYWZGEZOHRU-KRWDZBQOSA-N
Num Hdonors
3
Drug Likeness
0.65
Num Hacceptors
3
Isomeric Smiles
C1=CC(=CC=C1CCCC[C@@H](CCC2=CC=C(C=C2)O)O)O
Canonical Smiles
C1=CC(=CC=C1CCCCC(CCC2=CC=C(C=C2)O)O)O
Herb Alias Names
(+)-CentrolobolCHEMBL5288798DTXSID6087381330359-04-7
Molecular Weight
300.170
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.650