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
- 21214
- Core Entity Id
- 26765
- Source Entity Count
- 1
- Preferred Name
- Hemsleyatine
- Name En
- Hemsleyatine
- Pubchem Id
- 101239158
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)N)OC)OC)O)COC
- Molecular Formula
- C25H42N2O7
- Molecular Weight
- 482.6180
- Inchikey
- ZWUFSCXXMINYCW-DCQLVONUSA-N
- Inchi
- InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6O)O)OC)N)OC)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- -0.7918
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemsleyatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hemsleyatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemsleyatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemsleyatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瓜叶乌头GUA YE WU TOUHemsley Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029022
Npass
NPC116995
Tcmid
9355
Pub Chem
101239158
Tcmbank
TCMBANKIN040607
Etcm Ingredient
Hemsleyatine
Itcmdb Generated
ITX-INGREDIENT-AAEFAA4D365A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1
Mol Wt
482.6180000000003
Mol Log P
-0.7917999999999943
In Ch Ikey
ZWUFSCXXMINYCW-DCQLVONUSA-N
Tcm Name
瓜叶乌头
Tcm Name2
GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/09356.mol2
Reference
4343
Num Hdonors
4
Tcm Name En
Hemsley Monkshood
Drug Likeness
0.385
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6O)O)OC)N)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)N)OC)OC)O)COC
Molecular Weight
482.300
Molecular Weight
482.6 g/mol
Molecular Formula
C25H42N2O7
Molecular Formula
C25H42N2O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.833
Quantitative Estimate Of Drug Likeness（Qed）
0.385