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
- 35183
- Core Entity Id
- 42292
- Source Entity Count
- 1
- Preferred Name
- Thiobinupharidine
- Name En
- Pubchem Id
- 442554
- Smiles Canonical
- CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4)C6=COC=C6)C)SC3)C7=COC=C7
- Molecular Formula
- C30H42N2O2S
- Molecular Weight
- 494.7450
- Inchikey
- WBMOHCBEBDKSBI-JYZUVFRYSA-N
- Inchi
- InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7
- Cas Id
- Ob Score
- Mol Logp
- 7.3057
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thiobinupharidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thiobinupharidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thiobinupharidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thiobinupharidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30343-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
30343-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09990
Role
alias
Source
HERB_v2
Preferred
No
Name
C09990
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9548
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9548
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL423545
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL423545
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331876
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331876
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094733
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094733
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neothiobinupharidine, (7S,13S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Neothiobinupharidine, (7S,13S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108434
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108434
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3129706
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3129706
Role
alias
Source
HERB_v2
Preferred
No
Name
Neothiobinupharidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neothiobinupharidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Neothiobinupharidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4850-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL138622
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401046194
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094386
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q15425787
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
30343-72-7C09990CHEBI:9548CHEMBL423545DTXSID50331876NS00094733Neothiobinupharidine, (7S,13S)-Q27108434SCHEMBL3129706Neothiobinupharidine(-)-Neothiobinupharidine4850-09-3CHEMBL138622DTXSID401046194NS00094386Q15425787
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046306HBIN036745
Npass
NPC70840NPC176304
Tcmid
21317
Tcm Id
2346
Pub Chem
44255412313251
Tcmbank
TCMBANKIN005495TCMBANKIN008743
Etcm Ingredient
Thiobinupharidine
Itcmdb Generated
ITX-INGREDIENT-6D62F2F9AEA8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
Mol Wt
494.7450000000002
Smiles
CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4)C6=COC=C6)C)SC3)C7=COC=C7
Mol Log P
7.305700000000009
In Ch Ikey
WBMOHCBEBDKSBI-JYZUVFRYSA-N
Num Hdonors
0
Drug Likeness
0.437
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7
Canonical Smiles
CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4)C6=COC=C6)C)SC3)C7=COC=C7
Herb Alias Names
30343-72-7CHEBI:9548Neothiobinupharidine, (7S,13S)-C09990CHEMBL423545SCHEMBL3129706DTXSID50331876NS00094733Q27108434
Molecular Weight
494.300
Molecular Weight
494.7 g/mol
Molecular Formula
C30H42N2O2S
Molecular Formula
C30H42N2O2S
Molecular Formula
C30H42N2O2S
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.437