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
- 3963
- Core Entity Id
- 7592
- Source Entity Count
- 1
- Preferred Name
- 3beta,22s-dihydroxy-tirucalla-7,24-dien-23-one
- Name En
- Pubchem Id
- 56666806
- Smiles Canonical
- CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(C(=O)C=C(C)C)O
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- VLJVSIPTYGANIN-YWCQBWSOSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.4848
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta,22S-Dihydroxy-tirucalla-7,24-dien-23-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,22s-dihydroxy-tirucalla-7,24-dien-23-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,22s-dihydroxy-tirucalla-7,24-dien-23-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3beta,13alpha,14beta,17alpha,20R,22S)-3,22-Dihydroxylanosta-7,24-dien-23-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,13alpha,14beta,17alpha,20R,22S)-3,22-Dihydroxylanosta-7,24-dien-23-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,22S-dihydroxytirucalla-7,24-dien-23-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,22S-dihydroxytirucalla-7,24-dien-23-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69011
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69011
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1835432
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1835432
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27137356
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137356
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-beta,22S-Dihydroxy-tirucalla-7,24-dien-23-one(3beta,13alpha,14beta,17alpha,20R,22S)-3,22-Dihydroxylanosta-7,24-dien-23-one3beta,22S-dihydroxytirucalla-7,24-dien-23-oneCHEBI:69011CHEMBL1835432Q27137356
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008069
Npass
NPC149824
Tcmid
6153
Pub Chem
56666806
Etcm Ingredient
3-beta,22S-Dihydroxy-tirucalla-7,24-dien-23-one
Itcmdb Generated
ITX-INGREDIENT-CED01439C960
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1
Mol Wt
456.7110000000002
Mol Log P
6.484800000000009
In Ch Ikey
VLJVSIPTYGANIN-YWCQBWSOSA-N
Num Hdonors
2
Drug Likeness
0.376
Num Hacceptors
3
Isomeric Smiles
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O
Canonical Smiles
CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(C(=O)C=C(C)C)O
Herb Alias Names
CHEBI:690113beta,22S-dihydroxytirucalla-7,24-dien-23-oneCHEMBL1835432Q27137356(3beta,13alpha,14beta,17alpha,20R,22S)-3,22-Dihydroxylanosta-7,24-dien-23-one
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.367