Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32057
- Core Entity Id
- 38821
- Source Entity Count
- 1
- Preferred Name
- Rotundifoline
- Name En
- Pubchem Id
- 139055911
- Smiles Canonical
- CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O
- Molecular Formula
- C22H28N2O5
- Molecular Weight
- 400.4750
- Inchikey
- IXWWTVSMMIIIFZ-KSYFGZHFSA-N
- Inchi
- InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22+/m1/s1
- Isomeric Smiles
- CC[C@@H]1CN2CC[C@]3([C@H]2C[C@H]1/C(=C\OC)/C(=O)OC)C4=C(C=CC=C4O)NC3=O
- Cas Id
- Ob Score
- Mol Logp
- 2.4058
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rotundifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rotundifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rotundifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
E-Seco 9(hydroxy)20-Hbeta 19-ethyl rhynchophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Seco 9(hydroxy)20-Hbeta 19-ethyl rhynchophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-((3R,6'S,7'R,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-((3R,6'S,7'R,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
E-Seco 9(hydroxy)20-Hbeta 19-ethyl rhynchophyllinemethyl (E)-2-((3R,6'S,7'R,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042472
Tcmid
18928
Sym Map
SMIT01599
Tcm Id
1081
Pub Chem
139055911
Tcmbank
TCMBANKIN007452
Etcm Ingredient
Rotundifoline
Itcmdb Generated
ITX-INGREDIENT-D08167421990
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22+/m1/s1
Mol Wt
400.4750000000001
Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O
Mol Log P
2.405800000000001
Version
v1,v2
In Ch Ikey
IXWWTVSMMIIIFZ-KSYFGZHFSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.458
Num Hacceptors
6
Isomeric Smiles
CC[C@@H]1CN2CC[C@]3([C@H]2C[C@H]1/C(=C\OC)/C(=O)OC)C4=C(C=CC=C4O)NC3=O
Canonical Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O
Herb Alias Names
E-Seco 9(hydroxy)20-Hbeta 19-ethyl rhynchophyllinemethyl (E)-2-((3R,6'S,7'R,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoatemethyl (E)-2-[(3R,6'S,7'R,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Molecular Weight
552.290
Molecular Weight
400.5 g/mol
Molecule Formula
C22H28N2O5
Molecular Formula
C29H44O10
Molecular Formula
C22H28N2O5
Molecular Formula
C22H28N2O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.187