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
- 13988
- Core Entity Id
- 18716
- Source Entity Count
- 1
- Preferred Name
- Celaphanol a
- Name En
- Pubchem Id
- 10016968
- Smiles Canonical
- CC1(CCCC2(C1=C(C(=O)C3=CC(=C(C=C32)O)O)O)C)C
- Molecular Formula
- C17H20O4
- Molecular Weight
- 288.3430
- Inchikey
- MLGLJFWISHCOAE-QGZVFWFLSA-N
- Inchi
- InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1
- Isomeric Smiles
- C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5740
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celaphanol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celaphanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celaphanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
celaphanol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Celaphanol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Celaphanol A
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR)-2,3,4,4a-Tetrahydro-6,7,10-trihydroxy-1,1,4a-trimethyl-9(1H)-phenanthrenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR)-2,3,4,4a-Tetrahydro-6,7,10-trihydroxy-1,1,4a-trimethyl-9(1H)-phenanthrenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
244204-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
244204-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961693
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961693
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512226
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celaphal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celaphal A
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72070
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72070
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9645
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9645
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3563
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3563
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Celaphanol A(4aR)-2,3,4,4a-Tetrahydro-6,7,10-trihydroxy-1,1,4a-trimethyl-9(1H)-phenanthrenone(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one244204-40-8AKOS032961693CHEMBL512226Celaphal ADA-72070FS-9645HY-N3563
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020025
Npass
NPC4170
Tcmid
3362
Pub Chem
10016968
Tcmbank
TCMBANKIN050147
Etcm Ingredient
Celaphanol A
Itcmdb Generated
ITX-INGREDIENT-660A9DB262AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1
Mol Wt
288.343
Smiles
CC1(CCCC2(C1=C(C(=O)C3=CC(=C(C=C32)O)O)O)C)C
Mol Log P
3.574000000000003
In Ch Ikey
MLGLJFWISHCOAE-QGZVFWFLSA-N
Mol2 Path
/TCM_database/2007_3d_all/03362.mol2
Reference
2310, 2511, 4604
Num Hdonors
3
Drug Likeness
0.638
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C
Canonical Smiles
CC1(CCCC2(C1=C(C(=O)C3=CC(=C(C=C32)O)O)O)C)C
Herb Alias Names
244204-40-8(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-oneCelaphal A(4aR)-2,3,4,4a-Tetrahydro-6,7,10-trihydroxy-1,1,4a-trimethyl-9(1H)-phenanthrenone(+)-Celaphanol ACHEMBL512226HY-N3563AKOS032961693FS-9645DA-72070
Molecular Weight
288.140
Molecular Weight
288.34 g/mol
Molecular Formula
C17H20O4
Molecular Formula
C17H20O4
Molecular Formula
C17H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.836
Quantitative Estimate Of Drug Likeness（Qed）
0.568