Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18134
- Core Entity Id
- 23332
- Source Entity Count
- 1
- Preferred Name
- Ent-atisane-3beta,16alpha,17-triol
- Name En
- Pubchem Id
- 12094074
- Smiles Canonical
- CC1(C2CCC34CCC(CC3C2(CCC1O)C)C(C4)(CO)O)C
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.4890
- Inchikey
- MGZCTUDLVVCKCA-LDEAWATRSA-N
- Inchi
- InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1134
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-atisane-3beta,16alpha,17-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ent-atisane-3beta,16alpha,17-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ent-Atisane-3-beta,16-alpha,17-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
115783-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
115783-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,16
Role
alias
Source
HERB_v2
Preferred
No
Name
A,17-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962633
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962633
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459911
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459911
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024282
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024282
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3824
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3824
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-3beta,16alpha,17-trihydroxyatisane
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-3beta,16alpha,17-trihydroxyatisane
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Atisane-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Atisane-3|A,16|A,17-triol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ent-Atisane-3-beta,16-alpha,17-triol(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol115783-44-3A,16A,17-triolAKOS032962633CHEMBL459911CS-0024282HY-N3824ent-3beta,16alpha,17-trihydroxyatisaneent-Atisane-3ent-Atisane-3|A,16|A,17-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025180
Npass
NPC260116
Tcmid
1962
Pub Chem
12094074
Etcm Ingredient
ent-Atisane-3-beta,16-alpha,17-triol
Itcmdb Generated
ITX-INGREDIENT-D9545508C4AB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1
Mol Wt
322.489
Mol Log P
3.113400000000003
In Ch Ikey
MGZCTUDLVVCKCA-LDEAWATRSA-N
Num Hdonors
3
Drug Likeness
0.695
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O
Canonical Smiles
CC1(C2CCC34CCC(CC3C2(CCC1O)C)C(C4)(CO)O)C
Herb Alias Names
115783-44-3ent-Atisane-3|A,16|A,17-triol(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diolCHEMBL459911HY-N3824AKOS032962633ent-3beta,16alpha,17-trihydroxyatisaneCS-0024282
Molecular Weight
322.250
Molecular Formula
C20H34O3
Molecular Formula
C20H34O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.695