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
- 32426
- Core Entity Id
- 39234
- Source Entity Count
- 1
- Preferred Name
- Samandarine
- Name En
- Pubchem Id
- 9548773
- Smiles Canonical
- CC12CCC3C(C1CC(C2)O)CCC4C3(C5CNC(C4)O5)C
- Molecular Formula
- C19H31NO2
- Molecular Weight
- 305.4620
- Inchikey
- HJCSQOSWSRPBOU-XTXNWKRWSA-N
- Inchi
- InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9243
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Samandarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Samandarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
samandarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-5a,7a-dimethyloctadecahydro-2,5-epoxycyclopenta[5,6]naphtho[1,2-d]azepin-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-5a,7a-dimethyloctadecahydro-2,5-epoxycyclopenta[5,6]naphtho[1,2-d]azepin-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
467-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
467-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0014646
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0014646
Role
alias
Source
HERB_v2
Preferred
No
Name
IJN7TXF3HK
Role
alias
Source
itcmdb_public
Preferred
No
Name
IJN7TXF3HK
Role
alias
Source
HERB_v2
Preferred
No
Name
SAMANDARINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SAMANDARINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Samandarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Samandarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IJN7TXF3HK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IJN7TXF3HK
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol(2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-5a,7a-dimethyloctadecahydro-2,5-epoxycyclopenta[5,6]naphtho[1,2-d]azepin-9-ol1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol467-51-6BRN 0014646IJN7TXF3HKSAMANDARINE [MI]SamandarinUNII-IJN7TXF3HK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042933
Npass
NPC163576
Tcmid
19208
Pub Chem
9548773
Tcmbank
TCMBANKIN014953
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1
Mol Wt
305.462
Smiles
CC12CCC3C(C1CC(C2)O)CCC4C3(C5CNC(C4)O5)C
Mol Log P
2.924300000000001
In Ch Ikey
HJCSQOSWSRPBOU-XTXNWKRWSA-N
Num Hdonors
2
Drug Likeness
0.723
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C
Canonical Smiles
CC12CCC3C(C1CC(C2)O)CCC4C3(C5CNC(C4)O5)C
Herb Alias Names
Samandarin467-51-6IJN7TXF3HK(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol(2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-5a,7a-dimethyloctadecahydro-2,5-epoxycyclopenta[5,6]naphtho[1,2-d]azepin-9-olUNII-IJN7TXF3HKBRN 0014646SAMANDARINE [MI]
Molecular Weight
305.5 g/mol
Molecular Formula
C19H31NO2
Molecular Formula
C19H31NO2
Num Rotatable Bonds
0