Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35957
- Core Entity Id
- 43156
- Source Entity Count
- 1
- Preferred Name
- Tuberostemonine a
- Name En
- Pubchem Id
- 70698160
- Smiles Canonical
- CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
- Molecular Formula
- C23H34O4
- Molecular Weight
- 374.5210
- Inchikey
- VLCNUQYQHZUOOD-GFITZGPESA-N
- Inchi
- InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1
- Isomeric Smiles
- CC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
- Cas Id
- 876313-35-8
- Ob Score
- 9.5250
- Mol Logp
- 4.2142
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6790
- Polar Surface Area
- 56.0000
- Molecular Volume
- 266.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuberostemonine A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tuberostemonine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tuberostemonine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuberostemonine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tuberostemonine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tuberostemonine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEBI:69384
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69384
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137723
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137723
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:69384Q27137723
Cross References
Trusted external identifiers retained for this final record.
Cas
876313-35-8
Herb
HBIN047313
Npass
NPC322032
Tcmsp
MOL009444
Sym Map
SMIT10572
Pub Chem
70698160
Tcmbank
TCMBANKIN042036
Etcm Ingredient
tuberostemonine A
Itcmdb Generated
ITX-INGREDIENT-8EBD674ABBF8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1
Mol Wt
374.5210000000001
Cas Id
876313-35-8
Smiles
CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
37 Flag
37
C Count
22
Mol Log P
4.214200000000003
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
VLCNUQYQHZUOOD-GFITZGPESA-N
Ob Score
9.5259.5254609299.525461
Suppress
0
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/tuberostemonine A.mol2
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.679
Num Hacceptors
4
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
Molecule Weight
375.56
Num H Acceptors
5
Canonical Smiles
CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Herb Alias Names
CHEBI:69384Q27137723
Molecular Weight
375.240
Molecular Volume
266
Molecular Weight
375.5
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C23H34O4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
56
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.695