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
- 38868
- Core Entity Id
- 68465
- Source Entity Count
- 1
- Preferred Name
- 16beta-hydro-ent-kauran-17,19-dioicacid
- Name En
- Pubchem Id
- 44575984
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(C4)C(=O)O)(C)C(=O)O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- HITLMPHPGUZLGI-FDBLAFQCSA-N
- Inchi
- InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13-,14+,15+,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1847
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-beta-Hydro-ent-kauran-17,19-dioic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16beta-hydro-ent-kauran-17,19-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16beta-hydro-ent-kauran-17,19-dioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
60761-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
60761-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962188
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962188
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485276
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485276
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8866
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8866
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-alpha-Hydro-ent-kauran-17,19-dioic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16alpha-hydro-ent-kauran-17,19-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
16-beta-Hydro-ent-kauran-17,19-dioic acid60761-79-7AKOS032962188CHEMBL485276FS-886616-alpha-Hydro-ent-kauran-17,19-dioic acid16alpha-hydro-ent-kauran-17,19-dioicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001825HBIN001804
Npass
NPC268736
Tcmid
97229721
Pub Chem
44575984101769703
Etcm Ingredient
16-beta-Hydro-ent-kauran-17,19-dioic acid16-alpha-Hydro-ent-kauran-17,19-dioic acid
Itcmdb Generated
ITX-INGREDIENT-0A8E4EE45867ITX-INGREDIENT-E8A14D39003F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13-,14+,15+,18-,19-,20+/m1/s1
Mol Wt
334.4560000000001
Mol Log P
4.184700000000002
In Ch Ikey
HITLMPHPGUZLGI-FDBLAFQCSA-N
Num Hdonors
2
Drug Likeness
0.794
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(C4)C(=O)O)(C)C(=O)O
Herb Alias Names
60761-79-7CHEMBL485276AKOS032962188FS-8866
Molecular Weight
334.210
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.500
Quantitative Estimate Of Drug Likeness（Qed）
0.794