Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34454
- Core Entity Id
- 41493
- Source Entity Count
- 1
- Preferred Name
- Takaosamine
- Name En
- Pubchem Id
- 100981290
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)CO
- Molecular Formula
- C23H37NO7
- Molecular Weight
- 439.5490
- Inchikey
- PNKADVXQUJDNSJ-XVXCPXLRSA-N
- Inchi
- InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16-,17+,18+,19?,20-,21+,22-,23-/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@](C31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.0372
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Takaosamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Takaosamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
takaosamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045431
Npass
NPC255962
Tcmid
20632
Pub Chem
10098129014337192
Tcmbank
TCMBANKIN039456
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16-,17+,18+,19?,20-,21+,22-,23-/m0/s1
Mol Wt
439.5490000000001
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)CO
Mol Log P
-1.037199999999998
In Ch Ikey
PNKADVXQUJDNSJ-XVXCPXLRSA-N
Mol2 Path
/TCM_database/2007_3d_all/20648.mol2
Reference
1521
Num Hdonors
5
Drug Likeness
0.377
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@](C31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)CO
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)CO
Herb Alias Names
(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Molecular Weight
439.5 g/mol
Molecular Formula
C23H37NO7
Molecular Formula
C23H37NO7
Num Rotatable Bonds
4