Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 74
- Core Entity Id
- 781
- Source Entity Count
- 1
- Preferred Name
- 21-hydroxy-30-norhopan-22-one
- Name En
- Pubchem Id
- 5318299
- Smiles Canonical
- CC(=O)C1(CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- VRAGAYVLFJOKAS-NJMBWWLJSA-N
- Inchi
- InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20?,21?,22-,23-,25+,26?,27-,28?,29+/m1/s1
- Isomeric Smiles
- CC(=O)[C@]1(CCC2([C@H]1CCC3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O
- Cas Id
- Ob Score
- 34.1080
- Mol Logp
- 7.1818
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-Hydroxy-30-Norhopan-22-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
21-Hydroxy-30-norhopan-22-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-Hydroxy-30-norhopan-22-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-hydroxy-30-norhopan-22-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21-hydroxy-30-norhopan-22-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
21-hydroxy-30-norhopan-22-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWNO
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanoneAC1NSWNO
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003574
Npass
NPC74731
Tcmid
10540
Tcmsp
MOL003266
Sym Map
SMIT01038
Pub Chem
5318299
Tcmbank
TCMBANKIN008024
Etcm Ingredient
21-Hydroxy-30-norhopan-22-one
Itcmdb Generated
ITX-INGREDIENT-E976DD000339
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20?,21?,22-,23-,25+,26?,27-,28?,29+/m1/s1
Mol Wt
428.7010000000002
Smiles
CC(=O)C1(CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
Mol Log P
7.18180000000001
Version
v1,v2
In Ch Ikey
VRAGAYVLFJOKAS-NJMBWWLJSA-N
Ob Score
34.10834.10829434.10829417
Suppress
0
Num Hdonors
1
Drug Likeness
0.48
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@]1(CCC2([C@H]1CCC3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O
Molecule Weight
428.77
Canonical Smiles
CC(=O)C1(CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
Molecular Weight
428.370
Molecular Weight
428.77
Molecule Formula
C29H48O2
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.193
Quantitative Estimate Of Drug Likeness（Qed）
0.480