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
- 13272
- Core Entity Id
- 17919
- Source Entity Count
- 1
- Preferred Name
- (?)-buxakashmiramine
- Name En
- Pubchem Id
- 10326189
- Smiles Canonical
- CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
- Molecular Formula
- C36H56N2O5
- Molecular Weight
- 596.8530
- Inchikey
- HIEGBZPNSCMIJU-IHXOVPCESA-N
- Inchi
- InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2116
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Buxakashmiramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-buxakashmiramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-buxakashmiramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Buxakashmiramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
多乳头黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO RU TOU HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papillose Box*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Buxakashmiramine(−)-Buxakashmiramine多乳头黄杨DUO RU TOU HUANG YANGPapillose Box*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019167
Npass
NPC166269
Tcmid
2815
Pub Chem
10326189
Tcmbank
TCMBANKIN012808TCMBANKIN019378
Etcm Ingredient
(-)-Buxakashmiramine
Itcmdb Generated
ITX-INGREDIENT-49EF25156872ITX-INGREDIENT-AB00448786C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1
Mol Wt
596.8530000000001
Smiles
CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
Mol Log P
6.211600000000008
In Ch Ikey
HIEGBZPNSCMIJU-IHXOVPCESA-N
Tcm Name
多乳头黄杨
Tcm Name2
DUO RU TOU HUANG YANG
Mol2 Path
/TCM_database/2007_3d_all/02815.mol2
Reference
5216
Num Hdonors
2
Tcm Name En
Papillose Box*
Drug Likeness
0.39
Num Hacceptors
6
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
Canonical Smiles
CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
Molecular Weight
596.420
Molecular Weight
596.8 g/mol
Molecular Formula
C36H56N2O5
Molecular Formula
C36H56N2O5
Molecular Formula
C36H56N2O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.390