Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22568
- Core Entity Id
- 28270
- Source Entity Count
- 1
- Preferred Name
- Isodonadenanthin
- Name En
- Pubchem Id
- 6325425
- Smiles Canonical
- CC1C2C3(CCC1=C)CCC4(C2(C5C(O5)C6C4(CCC7C6(CC(C(C7(C)CO)O)O)C)C)OC3=O)C
- Molecular Formula
- C30H44O6
- Molecular Weight
- 500.6760
- Inchikey
- RAXRYLWYBYPISI-KPYVXPQLSA-N
- Inchi
- InChI=1S/C30H44O6/c1-15-7-10-29-12-11-28(6)27(5)9-8-18-25(3,13-17(32)22(33)26(18,4)14-31)21(27)19-23(35-19)30(28,36-24(29)34)20(29)16(15)2/h16-23,31-33H,1,7-14H2,2-6H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26+,27+,28-,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2([C@@H]5[C@@H](O5)[C@H]6[C@]4(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@]7(C)CO)O)O)C)C)OC3=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6147
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodonadenanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodonadenanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodonadenanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isodonadenanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030684
Npass
NPC222776
Tcmid
11388
Pub Chem
6325425
Tcmbank
TCMBANKIN039478
Etcm Ingredient
Isodonadenanthin
Itcmdb Generated
ITX-INGREDIENT-DFE2181F549B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O6/c1-15-7-10-29-12-11-28(6)27(5)9-8-18-25(3,13-17(32)22(33)26(18,4)14-31)21(27)19-23(35-19)30(28,36-24(29)34)20(29)16(15)2/h16-23,31-33H,1,7-14H2,2-6H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26+,27+,28-,29-,30+/m0/s1
Mol Wt
500.6760000000003
Smiles
CC1C2C3(CCC1=C)CCC4(C2(C5C(O5)C6C4(CCC7C6(CC(C(C7(C)CO)O)O)C)C)OC3=O)C
Mol Log P
3.614700000000004
In Ch Ikey
RAXRYLWYBYPISI-KPYVXPQLSA-N
Mol2 Path
/TCM_database/2007_3d_all/11391.mol2
Reference
2260
Num Hdonors
3
Drug Likeness
0.289
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2([C@@H]5[C@@H](O5)[C@H]6[C@]4(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@]7(C)CO)O)O)C)C)OC3=O)C
Canonical Smiles
CC1C2C3(CCC1=C)CCC4(C2(C5C(O5)C6C4(CCC7C6(CC(C(C7(C)CO)O)O)C)C)OC3=O)C
Molecular Weight
500.310
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.383
Quantitative Estimate Of Drug Likeness（Qed）
0.289