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
- 32605
- Core Entity Id
- 39432
- Source Entity Count
- 1
- Preferred Name
- Saracocine
- Name En
- Pubchem Id
- 15558625
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C
- Molecular Formula
- C26H44N2O
- Molecular Weight
- 400.6510
- Inchikey
- DNVZSDMHLPWULM-AHMRFOPESA-N
- Inchi
- InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3624
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saracocine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saracocine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saracocine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15437-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
15437-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(20S)-3alpha-(Dimethylamino)pregn-5-en-20-yl]-N-methylacetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(20S)-3alpha-(Dimethylamino)pregn-5-en-20-yl]-N-methylacetamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15437-93-1N-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamideN-[(20S)-3alpha-(Dimethylamino)pregn-5-en-20-yl]-N-methylacetamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043140
Npass
NPC245969
Tcmid
19339
Pub Chem
15558625
Tcmbank
TCMBANKIN037743
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m0/s1
Mol Wt
400.6510000000002
Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C
Mol Log P
5.362400000000006
In Ch Ikey
DNVZSDMHLPWULM-AHMRFOPESA-N
Mol2 Path
/TCM_database/2007_3d_all/19354.mol2
Reference
5054
Num Hdonors
0
Drug Likeness
0.595
Num Hacceptors
2
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C
Herb Alias Names
15437-93-1N-[(20S)-3alpha-(Dimethylamino)pregn-5-en-20-yl]-N-methylacetamideN-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
Molecular Weight
400.6 g/mol
Molecular Formula
C26H44N2O
Molecular Formula
C26H44N2O
Num Rotatable Bonds
3