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
- 21558
- Core Entity Id
- 27148
- Source Entity Count
- 1
- Preferred Name
- Hokbusine b
- Name En
- Pubchem Id
- 5319714
- Smiles Canonical
- CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- WQGJXPXTLGQILL-UJBOUHGOSA-N
- Inchi
- InChI=1S/C30H48O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-25,32H,7,9-17,19H2,1-6H3/b20-8-/t21?,22-,23?,24?,25+,27-,28?,29-,30+/m1/s1
- Isomeric Smiles
- CC(CC/C=C(/C)\C=O)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
- Cas Id
- 86500-46-1
- Ob Score
- Mol Logp
- 7.3479
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hokbusine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hokbusine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hokbusine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hokbusine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
乌头(川乌)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌头(川乌)WU TOUCommon Monkshood
Cross References
Trusted external identifiers retained for this final record.
Cas
86500-46-1
Herb
HBIN029453
Npass
NPC75061
Tcmid
14568316589574
Tcm Id
3702
Pub Chem
5319714
Tcmbank
TCMBANKIN033225
Etcm Ingredient
Hokbusine B
Itcmdb Generated
ITX-INGREDIENT-FA33163A9505ITX-INGREDIENT-FE0C2F569E55
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-25,32H,7,9-17,19H2,1-6H3/b20-8-/t21?,22-,23?,24?,25+,27-,28?,29-,30+/m1/s1
Mol Wt
440.7120000000003
Cas Id
86500-46-1
Mol Log P
7.34790000000001
In Ch Ikey
WQGJXPXTLGQILL-UJBOUHGOSA-N
Tcm Name
乌头(川乌)
Tcm Name2
WU TOU
Mol2 Path
/TCM_database/2007_3d_all/09575.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Common Monkshood
Drug Likeness
0.358
Num Hacceptors
2
Isomeric Smiles
CC(CC/C=C(/C)\C=O)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Canonical Smiles
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Weight
440.370
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.358