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
- 1422
- Core Entity Id
- 4771
- Source Entity Count
- 1
- Preferred Name
- 29-hopanol
- Name En
- Pubchem Id
- 101763917
- Smiles Canonical
- CC(CO)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C30H52O
- Molecular Weight
- 428.7450
- Inchikey
- JUVRJUWZCPMWHK-RCOVIKTCSA-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
- CC(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
- 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
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
29-Hopanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29-Hopanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
29-hopanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
29-hopanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Male Fern Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
29-hopanol
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17867295
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17867295
Role
alias
Source
itcmdb_public
Preferred
No
Name
hopanol-29
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贯众GUAN ZHONGMale Fern RhizomeSCHEMBL17867295hopanol-29
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005089HBIN029539
Npass
NPC316658
Tcmid
9634
Pub Chem
101763917
Tcmbank
TCMBANKIN049848TCMBANKIN059365
Etcm Ingredient
29-Hopanol
Itcmdb Generated
ITX-INGREDIENT-09A243AC7C68ITX-INGREDIENT-0FD21052ECD3
Attributes
Merged source attributes and domain-specific metadata.
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
Smiles
CC(CO)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Mol Log P
8.10630000000001
In Ch Ikey
JUVRJUWZCPMWHK-RCOVIKTCSA-N
Tcm Name
贯众
Tcm Name2
GUAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/09635.mol2
Reference
6, 660, 1521
Num Hdonors
1
Tcm Name En
Male Fern Rhizome
Drug Likeness
0.471
Num Hacceptors
1
Isomeric Smiles
CC(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
Canonical Smiles
CC(CO)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Herb Alias Names
SCHEMBL17867295
Molecular Weight
428.400
Molecular Weight
428.73
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.471