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: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14901
- Core Entity Id
- 19726
- Source Entity Count
- 1
- Preferred Name
- Clivorine
- Name En
- Pubchem Id
- 133645845
- Smiles Canonical
- CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C
- Molecular Formula
- C21H27NO7
- Molecular Weight
- 405.4470
- Inchikey
- YEGVHSDONMXATH-LKVOMWJFSA-N
- Inchi
- InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1
- Isomeric Smiles
- C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C
- Cas Id
- Ob Score
- Mol Logp
- 0.3722
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clivorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clivorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clivorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
clivorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
(8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
(8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
33979-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
33979-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15122611
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15122611
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate(8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate33979-15-6SCHEMBL15122611
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021135
Tcmid
3847
Pub Chem
13364584521606566
Tcmbank
TCMBANKIN022911
Etcm Ingredient
Clivorine
Itcmdb Generated
ITX-INGREDIENT-CB0186BF10BE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1
Mol Wt
405.4470000000002
Smiles
CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C
Mol Log P
0.3722000000000012
In Ch Ikey
YEGVHSDONMXATH-LKVOMWJFSA-N
Num Hdonors
0
Drug Likeness
0.283
Num Hacceptors
7
Isomeric Smiles
C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C
Canonical Smiles
CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C
Herb Alias Names
33979-15-6(1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olateSCHEMBL15122611(8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate
Molecular Weight
406.190
Molecular Weight
405.4 g/mol
Molecular Formula
C21H28NO7+
Molecular Formula
C21H27NO7
Molecular Formula
C21H27NO7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.229