Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17630
- Core Entity Id
- 22767
- Source Entity Count
- 1
- Preferred Name
- Dryocrassol
- Name En
- Pubchem Id
- 11453141
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])[H])[C@@]2([H])C([H]) ([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
- Molecular Formula
- C30H52O
- Molecular Weight
- 428.7450
- Inchikey
- JUVRJUWZCPMWHK-REQPWYKOSA-N
- Inchi
- InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@H](CO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
- Cas Id
- 38706-33-1
- Ob Score
- Mol Logp
- 8.1063
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4710
- Polar Surface Area
- 20.0000
- Molecular Volume
- 353.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dryocrassol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dryocrassol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dryocrassol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dryocrassol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dryocrassol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
骨碎补
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Drynaria fortumei
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GU SUI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.祛风湿强筋骨药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and bone(sinew) strengthening medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
骨碎补Drynaria fortumeiGU SUI BU15.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
38706-33-1
Herb
HBIN024512
Npass
NPC142569
Tcmid
2698731118
Sym Map
SMIT23694
Tcm Id
4720
Pub Chem
11453141
Tcmbank
TCMBANKIN038071
Etcm Ingredient
dryocrassol
Itcmdb Generated
ITX-INGREDIENT-0D442088ED8AITX-INGREDIENT-8623455DD620
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
Mol Wt
428.7450000000003
Cas Id
38706-33-1
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])[H])[C@@]2([H])C([H])
([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
37 Flag
37
C Count
30
Mol Log P
8.10630000000001
N Count
0
O Count
1
P Count
0
S Count
0
Version
v2
In Ch Ikey
JUVRJUWZCPMWHK-REQPWYKOSA-N
Suppress
0
Tcm Name
骨碎补
Tcm Name2
Drynaria fortumei
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/骨碎补/Drynaria fortumei/structure/dryocrassol.mol2
Num Hdonors
1
Tcm Name En
GU SUI BU
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
1
Drug Likeness
0.471
Num Hacceptors
1
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Isomeric Smiles
C[C@H](CO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
Num H Acceptors
1
Canonical Smiles
CC(CO)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Molecular Weight
428.400
Molecular Volume
353
Molecular Weight
429
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.705
Quantitative Estimate Of Drug Likeness（Qed）
0.471