Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14960
- Core Entity Id
- 19793
- Source Entity Count
- 1
- Preferred Name
- Cochinchinone d
- Name En
- Pubchem Id
- 73026577
- Smiles Canonical
- CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C
- Molecular Formula
- C24H26O7
- Molecular Weight
- 426.4650
- Inchikey
- YGFWGHCZTBTUEE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H26O7/c1-12(2)6-7-23-20(28)22(29-5)10-14-19(27)18-15(26)8-13(25)9-16(18)30-24(14,23)17(11-22)21(3,4)31-23/h6,8-10,17,25-26H,7,11H2,1-5H3
- Isomeric Smiles
- CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2298
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinchinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cochinchinone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cochinchinone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cochinchinone d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021202
Npass
NPC259922
Tcmid
3873
Pub Chem
73026577
Tcmbank
TCMBANKIN042912
Etcm Ingredient
Cochinchinone D
Itcmdb Generated
ITX-INGREDIENT-ECDB3FC1FD66
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O7/c1-12(2)6-7-23-20(28)22(29-5)10-14-19(27)18-15(26)8-13(25)9-16(18)30-24(14,23)17(11-22)21(3,4)31-23/h6,8-10,17,25-26H,7,11H2,1-5H3
Mol Wt
426.4650000000002
Smiles
CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C
Mol Log P
3.229800000000002
In Ch Ikey
YGFWGHCZTBTUEE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03873.mol2
Reference
4423
Num Hdonors
2
Drug Likeness
0.716
Num Hacceptors
7
Isomeric Smiles
CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C
Canonical Smiles
CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C
Molecular Weight
426.170
Molecular Weight
426.5 g/mol
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.716