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: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3020
- Core Entity Id
- 6545
- Source Entity Count
- 1
- Preferred Name
- 31-norcycloartanol
- Name En
- Pubchem Id
- 44423588
- Smiles Canonical
- CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCCC(C)C)C
- Molecular Formula
- C29H50O
- Molecular Weight
- 414.7180
- Inchikey
- RXPPOAQPYLFCAS-WXPWFURYSA-N
- Inchi
- InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCCC(C)C)C
- Cas Id
- Ob Score
- 8.9177
- Mol Logp
- 7.8587
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
31-Norcycloartanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
31-Norcycloartanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
31-norcycloartanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
31-norcycloartanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
31-norcycloartanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,9beta)-4beta-demethyl-9,19-cyclolanost-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,9beta)-4beta-demethyl-9,19-cyclolanost-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
29-nor-cycloartanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
29-nor-cycloartanol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228117
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228117
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,9beta)-4beta-demethyl-9,19-cyclolanost-3-ol29-nor-cycloartanolCHEMBL228117
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006982
Tcmid
31722
Tcmsp
MOL009632
Sym Map
SMIT10732
Pub Chem
44423588
Tcmbank
TCMBANKIN034137
Etcm Ingredient
31-Norcycloartanol
Itcmdb Generated
ITX-INGREDIENT-57E0F7DF231D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
Mol Wt
414.7180000000002
Smiles
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCCC(C)C)C
Mol Log P
7.85870000000001
Version
v1,v2
In Ch Ikey
RXPPOAQPYLFCAS-WXPWFURYSA-N
Ob Score
8.917743988.9177448.918
Suppress
0
Num Hdonors
1
Drug Likeness
0.485
Num Hacceptors
1
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCCC(C)C)C
Molecule Weight
414.79
Canonical Smiles
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCCC(C)C)C
Herb Alias Names
29-nor-cycloartanolCHEMBL228117(3beta,9beta)-4beta-demethyl-9,19-cyclolanost-3-ol
Molecular Weight
414.390
Molecular Weight
414.7 g/mol
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.060
Quantitative Estimate Of Drug Likeness（Qed）
0.485