Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14969
- Core Entity Id
- 19803
- Source Entity Count
- 1
- Preferred Name
- Coculinine
- Name En
- Pubchem Id
- 90473329
- Smiles Canonical
- C1([H])([H])C([H])([H])c2c(c3c(Oc(c([C@]([H])(C([H])([H])c(c([H])c4Oc(c([H])c([H])c5C6([H])[H])c([H])c5[H])c([H])c([H])c4O[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c8OC([H])([H])[H])c8O3)c(O[ H])c2[H])[C@@]6([H])N1C([H])([H])[H]
- Molecular Formula
- C35H34N2O6
- Molecular Weight
- 578.6650
- Inchikey
- IYGYFDDOHBCDFF-DQEYMECFSA-N
- Inchi
- InChI=1S/C35H34N2O6/c1-36-12-10-21-17-27(39)32-34-30(21)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-31-22(11-13-37(25)2)18-29(40-3)33(43-34)35(31)42-32/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24-,25-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6535
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coculinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coculinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coculinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coculinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
垂木防己
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUI MU FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drooping SnaiIseed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
coculinine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
垂木防己CHUI MU FANG JIDrooping SnaiIseed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021213
Npass
NPC290458
Tcmid
30797
Pub Chem
90473329
Tcmbank
TCMBANKIN027272TCMBANKIN061350
Etcm Ingredient
Coculinine
Itcmdb Generated
ITX-INGREDIENT-0FC6503B8346ITX-INGREDIENT-31D084E02FCA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H34N2O6/c1-36-12-10-21-17-27(39)32-34-30(21)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-31-22(11-13-37(25)2)18-29(40-3)33(43-34)35(31)42-32/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24-,25-/m0/s1
Mol Wt
578.6650000000005
Smiles
C1([H])([H])C([H])([H])c2c(c3c(Oc(c([C@]([H])(C([H])([H])c(c([H])c4Oc(c([H])c([H])c5C6([H])[H])c([H])c5[H])c([H])c([H])c4O[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c8OC([H])([H])[H])c8O3)c(O[
H])c2[H])[C@@]6([H])N1C([H])([H])[H]CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
Mol Log P
6.65350000000001
In Ch Ikey
IYGYFDDOHBCDFF-DQEYMECFSA-N
Tcm Name
垂木防己
Tcm Name2
CHUI MU FANG JI
Mol2 Path
/TCM_database/2003_3d_all/1541.mol2
Reference
661
Num Hdonors
2
Tcm Name En
Drooping SnaiIseed*
Drug Likeness
0.229
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
Molecular Weight
578.240
Molecular Weight
578.7 g/mol
Molecular Formula
C35H34N2O6
Molecular Formula
C35H34N2O6
Molecular Formula
C35H34N2O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.229