Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15849
- Core Entity Id
- 20785
- Source Entity Count
- 1
- Preferred Name
- Cyclokoreanine b
- Name En
- Pubchem Id
- 101603243
- Smiles Canonical
- CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC
- Molecular Formula
- C27H46N2O
- Molecular Weight
- 414.6780
- Inchikey
- YNGZPMBCHZYUHN-WBTNJATBSA-N
- Inchi
- InChI=1S/C27H46N2O/c1-17(28-6)22-18(30)15-25(5)20-10-9-19-23(2,3)21(29(7)8)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h13-14,17-22,28,30H,9-12,15-16H2,1-8H3/t17-,18+,19-,20-,21+,22-,24+,25-,26+,27-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(C=C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)N(C)C)C)C)O)NC
- Cas Id
- 10413-97-5
- Ob Score
- 17.4820
- Mol Logp
- 4.7104
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclokoreanine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclokoreanine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclokoreanine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclokoreanine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclokoreanine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclokoreanine b
Role
alias
Source
TCMBank
Preferred
No
Name
黄杨木叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YANG MU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Box juveniIe Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄杨木叶HUANG YANG MU YEChinese Box juveniIe Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
10413-97-5
Herb
HBIN022279
Tcmid
4501
Tcmsp
MOL008966
Sym Map
SMIT10165
Pub Chem
101603243
Tcmbank
TCMBANKIN005989TCMBANKIN055571
Etcm Ingredient
Cyclokoreanine B
Itcmdb Generated
ITX-INGREDIENT-A5BDB8C0CCB4ITX-INGREDIENT-995E7793BC6D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H46N2O/c1-17(28-6)22-18(30)15-25(5)20-10-9-19-23(2,3)21(29(7)8)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h13-14,17-22,28,30H,9-12,15-16H2,1-8H3/t17-,18+,19-,20-,21+,22-,24+,25-,26+,27-/m0/s1
Mol Wt
414.6780000000001
Cas Id
10413-97-5
Smiles
CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC
Mol Log P
4.710400000000005
Version
v1,v2
In Ch Ikey
YNGZPMBCHZYUHN-WBTNJATBSA-N
Ob Score
17.48195517.4819550817.482
Suppress
0
Tcm Name
黄杨木叶
Tcm Name2
HUANG YANG MU YE
Mol2 Path
/TCM_database/2003_3d_all/1835.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Chinese Box juveniIe Leaf
Drug Likeness
0.657
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(C=C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)N(C)C)C)C)O)NC
Molecule Weight
414.75
Canonical Smiles
CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC
Molecular Weight
414.360
Molecular Weight
414.67
Molecular Formula
C27H46N2O
Molecular Formula
C27H46N2O
Molecular Formula
C27H46N2O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.657