Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26558
- Core Entity Id
- 32709
- Source Entity Count
- 1
- Preferred Name
- Mollugogenol a
- Name En
- Pubchem Id
- 193011
- Smiles Canonical
- CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)O)C)C)O)C)O)C
- Molecular Formula
- C30H52O4
- Molecular Weight
- 476.7420
- Inchikey
- USLXSBTYECTZSS-HAYDXIIZSA-N
- Inchi
- InChI=1S/C30H52O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19+,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1612
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mollugogenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mollugogenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mollugogenol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysene-4,7,9-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
22550-76-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22550-76-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
A'-Neogammacerane-3,6,16,22-tetrol, (3beta,6alpha,16beta,21beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
A'-Neogammacerane-3,6,16,22-tetrol, (3beta,6alpha,16beta,21beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040748953
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040748953
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3392009
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3392009
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80945203
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80945203
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hopane-3,6,16,22-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hopane-3,6,16,22-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysene-4,7,9-triol(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol22550-76-1A'-Neogammacerane-3,6,16,22-tetrol, (3beta,6alpha,16beta,21beta)-AKOS040748953CHEMBL3392009DTXSID80945203Hopane-3,6,16,22-tetrol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035636
Tcmid
14894
Pub Chem
193011368560
Tcmbank
TCMBANKIN022598
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19+,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1
Mol Wt
476.7420000000002
Smiles
CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)O)C)C)O)C)O)C
Mol Log P
5.161200000000009
In Ch Ikey
USLXSBTYECTZSS-HAYDXIIZSA-N
Num Hdonors
4
Drug Likeness
0.421
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(C)(C)O
Canonical Smiles
CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)O)C)C)O)C)O)C
Herb Alias Names
22550-76-1(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triolA'-Neogammacerane-3,6,16,22-tetrol, (3beta,6alpha,16beta,21beta)-(3R,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysene-4,7,9-triolHopane-3,6,16,22-tetrolCHEMBL3392009DTXSID80945203AKOS040748953A'-Neo-gammacerane-3,6,16,22-tetrol, (3beta,6alpha,16beta,21beta)-
Molecular Weight
476.7 g/mol
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Num Rotatable Bonds
1