Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17628
- Core Entity Id
- 22765
- Source Entity Count
- 1
- Preferred Name
- Dryobalanone
- Name En
- Pubchem Id
- 12309393
- Smiles Canonical
- CC(=CCCC(CO)(C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- UFJPCTSKTPSJTK-SGAOCFLWSA-N
- Inchi
- InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1
- Isomeric Smiles
- CC(=CCC[C@@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
- Cas Id
- 17939-10-5
- Ob Score
- Mol Logp
- 6.7104
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dryobalanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dryobalanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dryobalanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dryobalanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dryobalanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
17939-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17939-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUZ7
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one17939-10-5AC1NSUZ7
Cross References
Trusted external identifiers retained for this final record.
Cas
17939-10-5
Herb
HBIN024510
Npass
NPC34010
Tcmid
6609
Sym Map
SMIT01387
Tcm Id
4722
Pub Chem
12309393
Tcmbank
TCMBANKIN027220
Etcm Ingredient
Dryobalanone
Itcmdb Generated
ITX-INGREDIENT-E6D83F91F58E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1
Mol Wt
458.7270000000003
Cas Id
17939-10-5
Smiles
CC(=CCCC(CO)(C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C
Mol Log P
6.710400000000009
Version
v1,v2
In Ch Ikey
UFJPCTSKTPSJTK-SGAOCFLWSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.45
Num Hacceptors
3
Isomeric Smiles
CC(=CCC[C@@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
Molecule Weight
458.723
Canonical Smiles
CC(=CCCC(CO)(C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C
Herb Alias Names
17939-10-5(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Weight
458.380
Molecular Weight
458.72
Molecule Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.423
Quantitative Estimate Of Drug Likeness（Qed）
0.450