Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23792
- Core Entity Id
- 29630
- Source Entity Count
- 1
- Preferred Name
- Kidjolanin
- Name En
- Pubchem Id
- 101316799
- Smiles Canonical
- CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
- Molecular Formula
- C30H38O7
- Molecular Weight
- 510.6270
- Inchikey
- NXDYHYDLOHUSEW-IPLGTIBPSA-N
- Inchi
- InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28+,29-,30+/m0/s1
- Isomeric Smiles
- CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0951
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kidjolanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kidjolanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kidjolanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kidjolanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),12I(2),14I(2),17I+/-)-3,8,14,17-Tetrahydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2),12I(2),14I(2),17I+/-)-3,8,14,17-Tetrahydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
12-O-cinnamoyldeacetylmetaplexigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-cinnamoyldeacetylmetaplexigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
38395-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
38395-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,8,14beta,17alpha-Tetrahydroxy-12beta-[[(E)-1-oxo-3-phenyl-2-propenyl]oxy]pregn-5-en-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,8,14beta,17alpha-Tetrahydroxy-12beta-[[(E)-1-oxo-3-phenyl-2-propenyl]oxy]pregn-5-en-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL473455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL473455
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301113431
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301113431
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8561
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8561
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20294414
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20294414
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),12I(2),14I(2),17I+/-)-3,8,14,17-Tetrahydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-one12-O-cinnamoyldeacetylmetaplexigenin38395-01-63beta,8,14beta,17alpha-Tetrahydroxy-12beta-[[(E)-1-oxo-3-phenyl-2-propenyl]oxy]pregn-5-en-20-oneCHEMBL473455DTXSID301113431FS-8561SCHEMBL20294414
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032178
Tcmid
12220
Pub Chem
10131679921633060
Tcmbank
TCMBANKIN015807
Etcm Ingredient
Kidjolanin
Itcmdb Generated
ITX-INGREDIENT-EE7F2BBC2A84
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28+,29-,30+/m0/s1
Mol Wt
510.6270000000002
Smiles
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
Mol Log P
3.095100000000002
In Ch Ikey
NXDYHYDLOHUSEW-IPLGTIBPSA-N
Num Hdonors
4
Drug Likeness
0.279
Num Hacceptors
7
Isomeric Smiles
CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O
Canonical Smiles
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
Herb Alias Names
38395-01-6CHEMBL473455SCHEMBL20294414DTXSID3011134313beta,8,14beta,17alpha-Tetrahydroxy-12beta-[[(E)-1-oxo-3-phenyl-2-propenyl]oxy]pregn-5-en-20-one12-O-cinnamoyldeacetylmetaplexigeninFS-8561(3I(2),12I(2),14I(2),17I+/-)-3,8,14,17-Tetrahydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-one
Molecular Weight
510.260
Molecular Weight
510.6 g/mol
Molecular Formula
C30H38O7
Molecular Formula
C30H38O7
Molecular Formula
C30H38O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.279