Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11150
- Core Entity Id
- 15559
- Source Entity Count
- 1
- Preferred Name
- Apocynol b
- Name En
- Pubchem Id
- 10977562
- Smiles Canonical
- CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)O
- Molecular Formula
- C13H20O4
- Molecular Weight
- 240.2990
- Inchikey
- UGAGXSNJVTWRDT-FDGVXQHPSA-N
- Inchi
- InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13-/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5722
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apocynol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apocynol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Apocynol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apocynol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
罗布麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO BU MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dogbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
358721-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
358721-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101114033
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101114033
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罗布麻LUO BU MADogbane(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one358721-34-3DTXSID101114033
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016507
Npass
NPC148504
Tcmid
1528
Pub Chem
10977562
Tcmbank
TCMBANKIN043360
Etcm Ingredient
Apocynol B
Itcmdb Generated
ITX-INGREDIENT-E952F8B1F4A1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13-/m1/s1
Mol Wt
240.299
Mol Log P
0.5721999999999998
In Ch Ikey
UGAGXSNJVTWRDT-FDGVXQHPSA-N
Tcm Name
罗布麻
Tcm Name2
LUO BU MA
Mol2 Path
/TCM_database/2007_3d_all/01528.mol2
Reference
3548
Num Hdonors
3
Tcm Name En
Dogbane
Drug Likeness
0.63
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O
Canonical Smiles
CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)O
Herb Alias Names
DTXSID101114033358721-34-3(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
Molecular Weight
240.140
Molecular Weight
240.29 g/mol
Molecular Formula
C13H20O4
Molecular Formula
C13H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.566