Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14883
- Core Entity Id
- 19707
- Source Entity Count
- 1
- Preferred Name
- Clerodolone
- Name En
- Pubchem Id
- 286500
- Smiles Canonical
- CC(=C)C1(CCC2(C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O
- Molecular Formula
- C29H46O3
- Molecular Weight
- 442.6840
- Inchikey
- RHSSXHIZNDJURV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H46O3/c1-17(2)29(32)15-9-18-8-13-28(7)24(23(18)29)19(30)16-21-26(5)12-11-22(31)25(3,4)20(26)10-14-27(21,28)6/h18,20-24,31-32H,1,8-16H2,2-7H3
- Isomeric Smiles
- CC(=C)C1(CCC2C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9286
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clerodolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clerodolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerodolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerodolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC-144946
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC144946
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NSC-144946NSC144946
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021115
Npass
NPC14360
Tcmid
3842
Pub Chem
286500
Tcmbank
TCMBANKIN021802
Etcm Ingredient
Clerodolone
Itcmdb Generated
ITX-INGREDIENT-764DD2284682
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O3/c1-17(2)29(32)15-9-18-8-13-28(7)24(23(18)29)19(30)16-21-26(5)12-11-22(31)25(3,4)20(26)10-14-27(21,28)6/h18,20-24,31-32H,1,8-16H2,2-7H3
Mol Wt
442.6840000000003
Smiles
CC(=C)C1(CCC2(C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O
Mol Log P
5.928600000000008
In Ch Ikey
RHSSXHIZNDJURV-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.495
Num Hacceptors
3
Isomeric Smiles
CC(=C)C1(CCC2C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O
Canonical Smiles
CC(=C)C1(CCC2C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O
Herb Alias Names
NSC144946NSC-144946
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C29H46O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.454