Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16668
- Core Entity Id
- 21697
- Source Entity Count
- 1
- Preferred Name
- Dendrobine
- Name En
- Pubchem Id
- 138114859
- Smiles Canonical
- CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C
- Molecular Formula
- C16H25NO2
- Molecular Weight
- 263.3810
- Inchikey
- RYAHJFGVOCZDEI-UFFNCVEVSA-N
- Inchi
- InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C
- Cas Id
- 2115-91-5
- Ob Score
- Mol Logp
- 2.1603
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dendrobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dendrobine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dendrobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dendrobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dendrobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2115-91-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2115-91-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A9N9FB9DPG
Role
alias
Source
itcmdb_public
Preferred
No
Name
A9N9FB9DPG
Role
alias
Source
HERB_v2
Preferred
No
Name
C09943
Role
alias
Source
HERB_v2
Preferred
No
Name
C09943
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4400
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4400
Role
alias
Source
HERB_v2
Preferred
No
Name
Dendroban-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Dendroban-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
From Dendrobium nobile
Role
alias
Source
HERB_v2
Preferred
No
Name
From Dendrobium nobile
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD17676142
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD17676142
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-607862
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-607862
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one2115-91-5A9N9FB9DPGC09943CHEBI:4400Dendroban-12-oneFrom Dendrobium nobileMFCD17676142NSC-607862
Cross References
Trusted external identifiers retained for this final record.
Cas
2115-91-5
Herb
HBIN023277
Tcmid
5107
Sym Map
SMIT23472
Tcm Id
19919223675039
Pub Chem
138114859442523
Tcmbank
TCMBANKIN029590
Etcm Ingredient
Dendrobine
Itcmdb Generated
ITX-INGREDIENT-4146888166AFITX-INGREDIENT-5286119D4E44
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1
Mol Wt
263.381
Cas Id
2115-91-5
Smiles
CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C
Mol Log P
2.1603
Version
v2
In Ch Ikey
RYAHJFGVOCZDEI-UFFNCVEVSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.679
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C
Canonical Smiles
CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C
Herb Alias Names
2115-91-5Dendroban-12-oneFrom Dendrobium nobile(1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-oneA9N9FB9DPGNSC-607862MFCD17676142C09943CHEBI:4400
Molecular Weight
263.190
Molecular Weight
263.38
Molecular Formula
C16H25NO2
Molecular Formula
C16H25NO2
Molecular Formula
C16H25NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.679