Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8818
- Core Entity Id
- 12970
- Source Entity Count
- 1
- Preferred Name
- 8-deacetylsungpanconitine
- Name En
- Pubchem Id
- 102146797
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)O)COC
- Molecular Formula
- C33H47NO9
- Molecular Weight
- 601.7370
- Inchikey
- XLODMDWFVCBBIC-VZEXOIKBSA-N
- Inchi
- InChI=1S/C33H47NO9/c1-7-34-15-31(16-38-2)22(35)13-23(41-5)33-20-12-19-21(40-4)14-32(37,25(29(33)34)27(42-6)28(31)33)24(20)26(19)43-30(36)17-8-10-18(39-3)11-9-17/h8-11,19-29,35,37H,7,12-16H2,1-6H3/t19-,20-,21?,22?,23?,24-,25+,26?,27?,28-,29-,31+,32-,33+/m1/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C([C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@H]6C(C[C@]4([C@H]5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)C(CC2O)OC)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 2.0002
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Deacetylsungpanconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Deacetylsungpanconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-deacetylsungpanconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-deacetylsungpanconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
爪盔瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHUA KUI GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Unguiculate Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
爪盔瓜叶乌头ZHUA KUI GUA YE WU TOUUnguiculate Hemsley Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013692
Tcmid
4773
Pub Chem
102146797
Tcmbank
TCMBANKIN038386
Etcm Ingredient
8-Deacetylsungpanconitine
Itcmdb Generated
ITX-INGREDIENT-7F3891666CE6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H47NO9/c1-7-34-15-31(16-38-2)22(35)13-23(41-5)33-20-12-19-21(40-4)14-32(37,25(29(33)34)27(42-6)28(31)33)24(20)26(19)43-30(36)17-8-10-18(39-3)11-9-17/h8-11,19-29,35,37H,7,12-16H2,1-6H3/t19-,20-,21?,22?,23?,24-,25+,26?,27?,28-,29-,31+,32-,33+/m1/s1
Mol Wt
601.7370000000002
Mol Log P
2.000200000000001
In Ch Ikey
XLODMDWFVCBBIC-VZEXOIKBSA-N
Tcm Name
爪盔瓜叶乌头
Tcm Name2
ZHUA KUI GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/04774.mol2
Reference
4678
Num Hdonors
2
Tcm Name En
Unguiculate Hemsley Monkshood
Drug Likeness
0.407
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@]2([C@H]3C([C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@H]6C(C[C@]4([C@H]5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)C(CC2O)OC)OC)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)O)COC
Molecular Weight
601.330
Molecular Formula
C33H47NO9
Molecular Formula
C33H47NO9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.294
Quantitative Estimate Of Drug Likeness（Qed）
0.407