Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16189
- Core Entity Id
- 21163
- Source Entity Count
- 1
- Preferred Name
- Daphniyunnine b
- Name En
- Pubchem Id
- 11638745
- Smiles Canonical
- CC1CN2CC3CCC(=O)C4=C(CCC45C3(C2CC1C5=O)C)CCO
- Molecular Formula
- C21H29NO3
- Molecular Weight
- 343.4670
- Inchikey
- XALHQXXUICHGPI-YSQOEHLKSA-N
- Inchi
- InChI=1S/C21H29NO3/c1-12-10-22-11-14-3-4-16(24)18-13(6-8-23)5-7-21(18)19(25)15(12)9-17(22)20(14,21)2/h12,14-15,17,23H,3-11H2,1-2H3/t12-,14-,15-,17-,20-,21+/m1/s1
- Isomeric Smiles
- C[C@@H]1CN2C[C@H]3CCC(=O)C4=C(CC[C@]45[C@]3([C@H]2C[C@H]1C5=O)C)CCO
- Cas Id
- Ob Score
- Mol Logp
- 2.3539
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphniyunnine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphniyunnine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
daphniyunnine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,9s,13s,14r,16r,17s)-4-(2-hydroxyethyl)-13,17-dimethyl-11-azapentacyclo[12.3.1.01,5.09,17.011,16]octadec-4-ene-6,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1s,9s,13s,14r,16r,17s)-4-(2-hydroxyethyl)-13,17-dimethyl-11-azapentacyclo[12.3.1.01,5.09,17.011,16]octadec-4-ene-6,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS,8S,10S,11R,12aR,12bS,12cS)-1,2,5,6,6a,7,9,10,11,12,12a,12b-Dodecahydro-3-(2-hydroxyethyl)-10,12b-dimethyl-4H-11,12c-methanoazuleno[4,5-a]indolizine-4,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS,8S,10S,11R,12aR,12bS,12cS)-1,2,5,6,6a,7,9,10,11,12,12a,12b-Dodecahydro-3-(2-hydroxyethyl)-10,12b-dimethyl-4H-11,12c-methanoazuleno[4,5-a]indolizine-4,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
881388-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
881388-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761573
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761573
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001099503
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001099503
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1s,9s,13s,14r,16r,17s)-4-(2-hydroxyethyl)-13,17-dimethyl-11-azapentacyclo[12.3.1.01,5.09,17.011,16]octadec-4-ene-6,18-dione(6aS,8S,10S,11R,12aR,12bS,12cS)-1,2,5,6,6a,7,9,10,11,12,12a,12b-Dodecahydro-3-(2-hydroxyethyl)-10,12b-dimethyl-4H-11,12c-methanoazuleno[4,5-a]indolizine-4,13-dione881388-88-1AKOS040761573DTXSID001099503
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022685
Tcmid
36790
Pub Chem
11638745
Tcmbank
TCMBANKIN032032
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H29NO3/c1-12-10-22-11-14-3-4-16(24)18-13(6-8-23)5-7-21(18)19(25)15(12)9-17(22)20(14,21)2/h12,14-15,17,23H,3-11H2,1-2H3/t12-,14-,15-,17-,20-,21+/m1/s1
Mol Wt
343.4670000000001
Smiles
CC1CN2CC3CCC(=O)C4=C(CCC45C3(C2CC1C5=O)C)CCO
Mol Log P
2.353900000000001
In Ch Ikey
XALHQXXUICHGPI-YSQOEHLKSA-N
Num Hdonors
1
Drug Likeness
0.836
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CN2C[C@H]3CCC(=O)C4=C(CC[C@]45[C@]3([C@H]2C[C@H]1C5=O)C)CCO
Canonical Smiles
CC1CN2CC3CCC(=O)C4=C(CCC45C3(C2CC1C5=O)C)CCO
Herb Alias Names
881388-88-1(1s,9s,13s,14r,16r,17s)-4-(2-hydroxyethyl)-13,17-dimethyl-11-azapentacyclo[12.3.1.01,5.09,17.011,16]octadec-4-ene-6,18-dioneDTXSID001099503AKOS040761573(6aS,8S,10S,11R,12aR,12bS,12cS)-1,2,5,6,6a,7,9,10,11,12,12a,12b-Dodecahydro-3-(2-hydroxyethyl)-10,12b-dimethyl-4H-11,12c-methanoazuleno[4,5-a]indolizine-4,13-dione
Molecular Weight
343.5 g/mol
Molecular Formula
C21H29NO3
Molecular Formula
C21H29NO3
Num Rotatable Bonds
2