Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 16Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26813
- Core Entity Id
- 32995
- Source Entity Count
- 1
- Preferred Name
- Munitagine
- Name En
- Pubchem Id
- 12313000
- Smiles Canonical
- CN1C2CC3=C(C1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- PLGXEPHZCXBYLP-KBPBESRZSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m0/s1
- Isomeric Smiles
- CN1[C@@H]2CC3=C([C@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9414
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Munitagine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-munitagine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-munitagine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-munitagine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
厚壳桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU KE GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Cryptocarya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Munitagine(?)-munitagine厚壳桂HOU KE GUIChinese Cryptocarya
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035945HBIN035946
Npass
NPC137074NPC224526
Tcmid
1506733753
Pub Chem
1231300092856799
Tcmbank
TCMBANKIN003136TCMBANKIN014183TCMBANKIN016227
Etcm Ingredient
(-)-Munitagine
Itcmdb Generated
ITX-INGREDIENT-938001FD4476ITX-INGREDIENT-CE6BAACD979B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m0/s1InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m1/s1
Mol Wt
327.3800000000001
Smiles
CN1C2CC3=C(C1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
Mol Log P
2.941400000000002
In Ch Ikey
PLGXEPHZCXBYLP-KBPBESRZSA-NPLGXEPHZCXBYLP-ZIAGYGMSSA-N
Tcm Name
厚壳桂
Tcm Name2
HOU KE GUI
Mol2 Path
/TCM_database/2007_3d_all/15075.mol2
Reference
4129
Num Hdonors
2
Tcm Name En
Chinese Cryptocarya
Drug Likeness
0.888
Num Hacceptors
5
Isomeric Smiles
CN1[C@@H]2CC3=C([C@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)OCN1[C@H]2CC3=C([C@@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
Canonical Smiles
CN1C2CC3=C(C1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
Molecular Weight
327.150
Molecular Weight
327.4 g/mol
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.888