Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34891
- Core Entity Id
- 41969
- Source Entity Count
- 1
- Preferred Name
- Terminaline
- Name En
- Pubchem Id
- 177562
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C)N(C)C
- Molecular Formula
- C23H41NO2
- Molecular Weight
- 363.5860
- Inchikey
- QTNGLMWAVBOBLJ-RCFZRFIHSA-N
- Inchi
- InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9271
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terminaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terminaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Terminaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terminaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
terminaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
15112-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
15112-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
46M5QL9VR7
Role
alias
Source
HERB_v2
Preferred
No
Name
46M5QL9VR7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L42TG
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L42TG
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT0UZ
Role
alias
Source
TCMBank
Preferred
No
Name
C10825
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10825
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9455
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087212
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-46M5QL9VR7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-46M5QL9VR7
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diol(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol15112-49-946M5QL9VR7AC1L42TGAC1NT0UZC10825CHEBI:9455CHEMBL2087212UNII-46M5QL9VR7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045951
Npass
NPC109533
Tcmid
20960
Sym Map
SMIT17868
Pub Chem
177562
Tcmbank
TCMBANKIN016670
Etcm Ingredient
Terminaline
Itcmdb Generated
ITX-INGREDIENT-90D5056FCDB9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1
Mol Wt
363.5860000000001
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C)N(C)C
Mol Log P
3.927100000000004
Version
v1,v2
In Ch Ikey
QTNGLMWAVBOBLJ-RCFZRFIHSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.781
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C)N(C)C
Herb Alias Names
15112-49-9(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol46M5QL9VR7CHEBI:9455CHEMBL2087212C10825AC1L42TG(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diolUNII-46M5QL9VR7
Molecular Weight
363.310
Molecular Weight
363.6 g/mol
Molecular Formula
C23H41NO2
Molecular Formula
C23H41NO2
Molecular Formula
C23H41NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.742
Quantitative Estimate Of Drug Likeness（Qed）
0.781