Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8819
- Core Entity Id
- 12971
- Source Entity Count
- 1
- Preferred Name
- 8-deacetylyunaconitine
- Name En
- Pubchem Id
- 137706281
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC
- Molecular Formula
- C33H47NO10
- Molecular Weight
- 617.7360
- Inchikey
- DHVYLCVNTWPXSI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3
- Isomeric Smiles
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 1.1151
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Deacetylyunaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Deacetylyunaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-deacetylyunaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-deacetylyunaconitine
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
Name
93460-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
93460-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 14139448
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 14139448
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-50009
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-50009
Role
alias
Source
itcmdb_public
Preferred
No
Name
[11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瓜叶乌头GUA YE WU TOUHemsley Monkshood93460-55-0CID 14139448DA-50009[11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013693
Tcmid
4791
Pub Chem
13770628114139448
Tcmbank
TCMBANKIN037767
Etcm Ingredient
8-Deacetylyunaconitine
Itcmdb Generated
ITX-INGREDIENT-FF07F6911210
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3
Mol Wt
617.7360000000002
Mol Log P
1.115100000000002
In Ch Ikey
DHVYLCVNTWPXSI-UHFFFAOYSA-N
Tcm Name
瓜叶乌头
Tcm Name2
GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/04792.mol2
Reference
2191
Num Hdonors
3
Tcm Name En
Hemsley Monkshood
Drug Likeness
0.344
Num Hacceptors
11
Isomeric Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC
Herb Alias Names
93460-55-0[11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoateCID 14139448DA-50009
Molecular Weight
617.320
Molecular Weight
617.7 g/mol
Molecular Formula
C33H47NO10
Molecular Formula
C33H47NO10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.504
Quantitative Estimate Of Drug Likeness（Qed）
0.344